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LongText Report for: 6yuq-pdb

Name Class
6yuq-pdb
HEADER    TRANSFERASE                             27-APR-20   6YUQ              
TITLE     CAPSULE O-ACETYLTRANSFERASE OF NEISSERIA MENINGITIDIS SEROGROUP A IN  
TITLE    2 COMPLEX WITH POLYSACCHARIDE                                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SACC;                                                      
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: NEISSERIA MENINGITIDIS SEROGROUP A;             
SOURCE   3 ORGANISM_TAXID: 65699;                                               
SOURCE   4 GENE: SACC;                                                          
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008                                      
KEYWDS    O-ACETYLTRANSFERASE, A/B HYDROLASE FOLD, SERINE TRANSFERASE,          
KEYWDS   2 CATALYTIC TRIAD, TRANSFERASE                                         
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.T.CRAMER,T.FIEBIG,R.FEDOROV,M.MUEHLENHOFF                           
REVDAT   1   19-AUG-20 6YUQ    0                                                
JRNL        AUTH   T.FIEBIG,J.T.CRAMER,A.BETHE,P.BARUCH,U.CURTH,J.I.FUEHRING,   
JRNL        AUTH 2 F.F.R.BUETTNER,U.VOGEL,M.SCHUBERT,R.FEDOROV,M.MUEHLENHOFF    
JRNL        TITL   CAPSULE O-ACETYLTRANSFERASE OF NEISSERIA MENINGITIDIS        
JRNL        TITL 2 SEROGROUP A IN COMPLEX WITH POLYSACCHARIDE                   
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.95 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.18_3845                                     
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.95                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 46.27                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 49462                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.210                           
REMARK   3   R VALUE            (WORKING SET) : 0.210                           
REMARK   3   FREE R VALUE                     : 0.221                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2475                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 46.2700 -  5.1100    1.00     2833   149  0.1749 0.1772        
REMARK   3     2  5.1100 -  4.0600    1.00     2678   140  0.1651 0.1990        
REMARK   3     3  4.0600 -  3.5400    1.00     2656   141  0.1948 0.1818        
REMARK   3     4  3.5400 -  3.2200    1.00     2626   138  0.2360 0.2208        
REMARK   3     5  3.2200 -  2.9900    1.00     2633   138  0.2614 0.3049        
REMARK   3     6  2.9900 -  2.8100    1.00     2591   137  0.2524 0.2504        
REMARK   3     7  2.8100 -  2.6700    1.00     2615   139  0.2595 0.2724        
REMARK   3     8  2.6700 -  2.5600    1.00     2600   136  0.2569 0.3313        
REMARK   3     9  2.5600 -  2.4600    1.00     2586   137  0.2605 0.2736        
REMARK   3    10  2.4600 -  2.3700    1.00     2569   134  0.2565 0.2759        
REMARK   3    11  2.3700 -  2.3000    1.00     2599   137  0.2574 0.3030        
REMARK   3    12  2.3000 -  2.2300    1.00     2589   138  0.2688 0.2777        
REMARK   3    13  2.2300 -  2.1700    1.00     2573   134  0.2685 0.2958        
REMARK   3    14  2.1700 -  2.1200    1.00     2569   136  0.2919 0.3198        
REMARK   3    15  2.1200 -  2.0700    1.00     2566   134  0.3006 0.3496        
REMARK   3    16  2.0700 -  2.0300    1.00     2576   136  0.3298 0.3607        
REMARK   3    17  2.0300 -  1.9900    1.00     2572   136  0.3523 0.3591        
REMARK   3    18  1.9900 -  1.9500    1.00     2556   135  0.3892 0.4257        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.277            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 29.689           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 71.33                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.006           4070                                  
REMARK   3   ANGLE     :  0.754           5518                                  
REMARK   3   CHIRALITY :  0.052            634                                  
REMARK   3   PLANARITY :  0.004            683                                  
REMARK   3   DIHEDRAL  : 18.657           1451                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 2                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: (CHAIN A AND RESSEQ 1:245)                             
REMARK   3    ORIGIN FOR THE GROUP (A):  -6.6631  39.8527 -29.4478              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4311 T22:   0.4341                                     
REMARK   3      T33:   0.3397 T12:  -0.0384                                     
REMARK   3      T13:   0.0119 T23:  -0.0445                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.2528 L22:   3.1059                                     
REMARK   3      L33:   4.2816 L12:  -0.0215                                     
REMARK   3      L13:   1.4353 L23:   0.4163                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0808 S12:   0.6078 S13:  -0.1853                       
REMARK   3      S21:  -0.2665 S22:   0.2112 S23:  -0.1687                       
REMARK   3      S31:   0.0854 S32:   0.5261 S33:  -0.1094                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: (CHAIN B AND RESSEQ 1:245)                             
REMARK   3    ORIGIN FOR THE GROUP (A):  -1.2634  31.1219   3.2555              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4901 T22:   0.4355                                     
REMARK   3      T33:   0.4451 T12:   0.0367                                     
REMARK   3      T13:  -0.0618 T23:  -0.0692                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.9868 L22:   3.0883                                     
REMARK   3      L33:   4.1075 L12:   1.0861                                     
REMARK   3      L13:  -1.6686 L23:  -1.5984                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0834 S12:  -0.2718 S13:  -0.3498                       
REMARK   3      S21:   0.1699 S22:  -0.1306 S23:  -0.2306                       
REMARK   3      S31:   0.5112 S32:   0.3065 S33:   0.2087                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 6YUQ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 27-APR-20.                  
REMARK 100 THE DEPOSITION ID IS D_1292108308.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 24-SEP-17                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.6                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : PETRA III, EMBL C/O DESY           
REMARK 200  BEAMLINE                       : P14 (MX2)                          
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97625                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS EIGER X 16M                
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 49502                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.950                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 48.620                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 26.20                              
REMARK 200  R MERGE                    (I) : 0.05900                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 25.1000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.95                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.02                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 25.60                              
REMARK 200  R MERGE FOR SHELL          (I) : 2.81800                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 1.200                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: 6YUO                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 56.47                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.83                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: NATIVE WILD TYPE CSAC CRYSTALLIZED IN    
REMARK 280  SITTING DROP SETUPS AT CONCENTRATIONS OF APPROX. 18MG/ML. FINE      
REMARK 280  SCREENS AROUND INITIAL SCREENING CONDITIONS RESULTED IN MANY        
REMARK 280  ISOMORPHOUS CRYSTALS. MOTHER LIQUOR CONTAINED 50MM HEPES PH 7.0,    
REMARK 280  100 MM HEPES PH 7.6, 100MM NACL, 5MM MGCL2, 1MM EDTA, AND 31-42%    
REMARK 280  PEG200. GOOD QUALITY CRYSTALS GREW AT 4, 12, AND 18C., VAPOR        
REMARK 280  DIFFUSION, SITTING DROP, TEMPERATURE 291.15K                        
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41 21 2                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -Y+1/2,X+1/2,Z+1/4                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+3/4                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+1/4                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+3/4                                     
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   -Y,-X,-Z+1/2                                            
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       35.12650            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       68.74150            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       68.74150            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       17.56325            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       68.74150            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       68.74150            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       52.68975            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       68.74150            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       68.74150            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       17.56325            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       68.74150            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       68.74150            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       52.68975            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       35.12650            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC                        
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC                 
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 7960 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 38130 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -50.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT2   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000      -35.12650            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     ASN A   246                                                      
REMARK 465     ILE A   247                                                      
REMARK 465     LEU A   248                                                      
REMARK 465     GLU A   249                                                      
REMARK 465     HIS A   250                                                      
REMARK 465     HIS A   251                                                      
REMARK 465     HIS A   252                                                      
REMARK 465     HIS A   253                                                      
REMARK 465     HIS A   254                                                      
REMARK 465     HIS A   255                                                      
REMARK 465     ASN B   246                                                      
REMARK 465     ILE B   247                                                      
REMARK 465     LEU B   248                                                      
REMARK 465     GLU B   249                                                      
REMARK 465     HIS B   250                                                      
REMARK 465     HIS B   251                                                      
REMARK 465     HIS B   252                                                      
REMARK 465     HIS B   253                                                      
REMARK 465     HIS B   254                                                      
REMARK 465     HIS B   255                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     LYS A  48    CG   CD   CE   NZ                                   
REMARK 470     GLU A  72    CG   CD   OE1  OE2                                  
REMARK 470     GLU A 106    CD   OE1  OE2                                       
REMARK 470     LYS A 161    CG   CD   CE   NZ                                   
REMARK 470     ARG A 162    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS A 187    CG   CD   CE   NZ                                   
REMARK 470     LYS A 220    CG   CD   CE   NZ                                   
REMARK 470     LYS A 241    CD   CE   NZ                                        
REMARK 470     GLN A 245    CG   CD   OE1  NE2                                  
REMARK 470     GLU B  31    CG   CD   OE1  OE2                                  
REMARK 470     GLU B 106    CG   CD   OE1  OE2                                  
REMARK 470     LYS B 161    CG   CD   CE   NZ                                   
REMARK 470     LYS B 187    CG   CD   CE   NZ                                   
REMARK 470     LYS B 220    CG   CD   CE   NZ                                   
REMARK 470     GLN B 245    CG   CD   OE1  NE2                                  
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    GLU A  31      -52.53     70.33                                   
REMARK 500    ASP A  74       70.95   -155.19                                   
REMARK 500    SER A 114     -122.50     59.80                                   
REMARK 500    ALA A 136       57.56     36.42                                   
REMARK 500    SER A 149      114.28   -162.55                                   
REMARK 500    GLU B  31      -53.06     72.42                                   
REMARK 500    ASP B  74       74.84   -156.10                                   
REMARK 500    SER B 114     -122.00     63.47                                   
REMARK 500    SER B 149      112.98   -163.51                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  6YUQ A    1   247  UNP    O68216   O68216_NEIMD     1    247             
DBREF  6YUQ B    1   247  UNP    O68216   O68216_NEIMD     1    247             
SEQADV 6YUQ LEU A  248  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUQ GLU A  249  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUQ HIS A  250  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUQ HIS A  251  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUQ HIS A  252  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUQ HIS A  253  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUQ HIS A  254  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUQ HIS A  255  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUQ LEU B  248  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUQ GLU B  249  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUQ HIS B  250  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUQ HIS B  251  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUQ HIS B  252  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUQ HIS B  253  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUQ HIS B  254  UNP  O68216              EXPRESSION TAG                 
SEQADV 6YUQ HIS B  255  UNP  O68216              EXPRESSION TAG                 
SEQRES   1 A  255  MET LEU SER ASN LEU LYS THR GLY ASN ASN ILE LEU GLY          
SEQRES   2 A  255  LEU PRO GLU PHE GLU LEU ASN GLY CYS ARG PHE LEU TYR          
SEQRES   3 A  255  LYS LYS GLY ILE GLU LYS THR ILE ILE THR PHE SER ALA          
SEQRES   4 A  255  PHE PRO PRO LYS ASP ILE ALA GLN LYS TYR ASN TYR ILE          
SEQRES   5 A  255  LYS ASP PHE LEU SER SER ASN TYR THR PHE LEU ALA PHE          
SEQRES   6 A  255  LEU ASP THR LYS TYR PRO GLU ASP ASP ALA ARG GLY THR          
SEQRES   7 A  255  TYR TYR ILE THR ASN GLU LEU ASP ASN GLY TYR LEU GLN          
SEQRES   8 A  255  THR ILE HIS CYS ILE ILE GLN LEU LEU SER ASN THR ASN          
SEQRES   9 A  255  GLN GLU ASP THR TYR LEU LEU GLY SER SER LYS GLY GLY          
SEQRES  10 A  255  VAL GLY ALA LEU LEU LEU GLY LEU THR TYR ASN TYR PRO          
SEQRES  11 A  255  ASN ILE ILE ILE ASN ALA PRO GLN ALA LYS LEU ALA ASP          
SEQRES  12 A  255  TYR ILE LYS THR ARG SER LYS THR ILE LEU SER TYR MET          
SEQRES  13 A  255  LEU GLY THR SER LYS ARG PHE GLN ASP ILE ASN TYR ASP          
SEQRES  14 A  255  TYR ILE ASN ASP PHE LEU LEU SER LYS ILE LYS THR CYS          
SEQRES  15 A  255  ASP SER SER LEU LYS TRP ASN ILE HIS ILE THR CYS GLY          
SEQRES  16 A  255  LYS ASP ASP SER TYR HIS LEU ASN GLU LEU GLU ILE LEU          
SEQRES  17 A  255  LYS ASN GLU PHE ASN ILE LYS ALA ILE THR ILE LYS THR          
SEQRES  18 A  255  LYS LEU ILE SER GLY GLY HIS ASP ASN GLU ALA ILE ALA          
SEQRES  19 A  255  HIS TYR ARG GLU TYR PHE LYS THR ILE ILE GLN ASN ILE          
SEQRES  20 A  255  LEU GLU HIS HIS HIS HIS HIS HIS                              
SEQRES   1 B  255  MET LEU SER ASN LEU LYS THR GLY ASN ASN ILE LEU GLY          
SEQRES   2 B  255  LEU PRO GLU PHE GLU LEU ASN GLY CYS ARG PHE LEU TYR          
SEQRES   3 B  255  LYS LYS GLY ILE GLU LYS THR ILE ILE THR PHE SER ALA          
SEQRES   4 B  255  PHE PRO PRO LYS ASP ILE ALA GLN LYS TYR ASN TYR ILE          
SEQRES   5 B  255  LYS ASP PHE LEU SER SER ASN TYR THR PHE LEU ALA PHE          
SEQRES   6 B  255  LEU ASP THR LYS TYR PRO GLU ASP ASP ALA ARG GLY THR          
SEQRES   7 B  255  TYR TYR ILE THR ASN GLU LEU ASP ASN GLY TYR LEU GLN          
SEQRES   8 B  255  THR ILE HIS CYS ILE ILE GLN LEU LEU SER ASN THR ASN          
SEQRES   9 B  255  GLN GLU ASP THR TYR LEU LEU GLY SER SER LYS GLY GLY          
SEQRES  10 B  255  VAL GLY ALA LEU LEU LEU GLY LEU THR TYR ASN TYR PRO          
SEQRES  11 B  255  ASN ILE ILE ILE ASN ALA PRO GLN ALA LYS LEU ALA ASP          
SEQRES  12 B  255  TYR ILE LYS THR ARG SER LYS THR ILE LEU SER TYR MET          
SEQRES  13 B  255  LEU GLY THR SER LYS ARG PHE GLN ASP ILE ASN TYR ASP          
SEQRES  14 B  255  TYR ILE ASN ASP PHE LEU LEU SER LYS ILE LYS THR CYS          
SEQRES  15 B  255  ASP SER SER LEU LYS TRP ASN ILE HIS ILE THR CYS GLY          
SEQRES  16 B  255  LYS ASP ASP SER TYR HIS LEU ASN GLU LEU GLU ILE LEU          
SEQRES  17 B  255  LYS ASN GLU PHE ASN ILE LYS ALA ILE THR ILE LYS THR          
SEQRES  18 B  255  LYS LEU ILE SER GLY GLY HIS ASP ASN GLU ALA ILE ALA          
SEQRES  19 B  255  HIS TYR ARG GLU TYR PHE LYS THR ILE ILE GLN ASN ILE          
SEQRES  20 B  255  LEU GLU HIS HIS HIS HIS HIS HIS                              
HET    EDO  A 401       4                                                       
HET    PEG  A 402       7                                                       
HET     CL  A 403       1                                                       
HET    BMX  A 404      19                                                       
HET    BMX  A 405      18                                                       
HET    BMX  A 406      18                                                       
HET    BM3  A 407      14                                                       
HET    PGE  B 301      10                                                       
HET     CL  B 302       1                                                       
HETNAM     EDO 1,2-ETHANEDIOL                                                   
HETNAM     PEG DI(HYDROXYETHYL)ETHER                                            
HETNAM      CL CHLORIDE ION                                                     
HETNAM     BMX 2-ACETAMIDO-2-DEOXY-6-O-PHOSPHONO-ALPHA-D-MANNOPYRANOSE          
HETNAM     BM3 2-ACETAMIDO-2-DEOXY-ALPHA-D-MANNOPYRANOSE                        
HETNAM     PGE TRIETHYLENE GLYCOL                                               
HETSYN     EDO ETHYLENE GLYCOL                                                  
HETSYN     BMX 2-(ACETYLAMINO)-2-DEOXY-6-O-PHOSPHONO-ALPHA-D-                   
HETSYN   2 BMX  MANNOPYRANOSE; N-ACETYL-6-O-PHOSPHONO-ALPHA-D-                  
HETSYN   3 BMX  MANNOSAMINE; 2-ACETAMIDO-2-DEOXY-6-O-PHOSPHONO-ALPHA-           
HETSYN   4 BMX  D-MANNOSE; 2-ACETAMIDO-2-DEOXY-6-O-PHOSPHONO-D-                 
HETSYN   5 BMX  MANNOSE; 2-ACETAMIDO-2-DEOXY-6-O-PHOSPHONO-MANNOSE              
HETSYN     BM3 N-ACETYL-ALPHA-D-MANNOSAMINE; 2-ACETAMIDO-2-DEOXY-               
HETSYN   2 BM3  ALPHA-D-MANNOSE; 2-ACETAMIDO-2-DEOXY-D-MANNOSE; 2-              
HETSYN   3 BM3  ACETAMIDO-2-DEOXY-MANNOSE; 2-(ACETYLAMINO)-2-DEOXY-             
HETSYN   4 BM3  ALPHA-D-MANNOPYRANOSE                                           
FORMUL   3  EDO    C2 H6 O2                                                     
FORMUL   4  PEG    C4 H10 O3                                                    
FORMUL   5   CL    2(CL 1-)                                                     
FORMUL   6  BMX    3(C8 H16 N O9 P)                                             
FORMUL   9  BM3    C8 H15 N O6                                                  
FORMUL  10  PGE    C6 H14 O4                                                    
FORMUL  12  HOH   *47(H2 O)                                                     
HELIX    1 AA1 MET A    1  ASN A    4  5                                   4    
HELIX    2 AA2 TYR A   51  LEU A   56  1                                   6    
HELIX    3 AA3 ASN A   87  SER A  101  1                                  15    
HELIX    4 AA4 ASN A  104  GLU A  106  5                                   3    
HELIX    5 AA5 SER A  114  ASN A  128  1                                  15    
HELIX    6 AA6 LYS A  140  THR A  147  1                                   8    
HELIX    7 AA7 SER A  149  GLY A  158  1                                  10    
HELIX    8 AA8 SER A  160  ARG A  162  5                                   3    
HELIX    9 AA9 PHE A  163  ASP A  173  1                                  11    
HELIX   10 AB1 ASP A  173  THR A  181  1                                   9    
HELIX   11 AB2 ASP A  198  LYS A  215  1                                  18    
HELIX   12 AB3 ASP A  229  GLN A  245  1                                  17    
HELIX   13 AB4 MET B    1  ASN B    4  5                                   4    
HELIX   14 AB5 TYR B   51  SER B   57  1                                   7    
HELIX   15 AB6 PRO B   71  ALA B   75  5                                   5    
HELIX   16 AB7 ASN B   87  SER B  101  1                                  15    
HELIX   17 AB8 ASN B  104  GLU B  106  5                                   3    
HELIX   18 AB9 SER B  114  ASN B  128  1                                  15    
HELIX   19 AC1 LYS B  140  SER B  149  1                                  10    
HELIX   20 AC2 SER B  149  GLY B  158  1                                  10    
HELIX   21 AC3 SER B  160  ASP B  173  1                                  14    
HELIX   22 AC4 ASP B  173  THR B  181  1                                   9    
HELIX   23 AC5 ASP B  198  LYS B  215  1                                  18    
HELIX   24 AC6 ASP B  229  GLN B  245  1                                  17    
SHEET    1 AA1 9 LYS A   6  ILE A  11  0                                        
SHEET    2 AA1 9 LEU A  14  LEU A  19 -1  O  GLU A  16   N  THR A   7           
SHEET    3 AA1 9 CYS A  22  LYS A  27 -1  O  PHE A  24   N  PHE A  17           
SHEET    4 AA1 9 TYR A  60  PHE A  65 -1  O  PHE A  62   N  LYS A  27           
SHEET    5 AA1 9 ILE A  30  PHE A  37  1  N  ILE A  34   O  THR A  61           
SHEET    6 AA1 9 THR A 108  SER A 113  1  O  LEU A 111   N  ILE A  35           
SHEET    7 AA1 9 ASN A 131  ASN A 135  1  O  ASN A 131   N  LEU A 110           
SHEET    8 AA1 9 ASN A 189  GLY A 195  1  O  HIS A 191   N  ILE A 132           
SHEET    9 AA1 9 LYS A 220  ILE A 224  1  O  LYS A 220   N  ILE A 190           
SHEET    1 AA2 9 LYS B   6  ILE B  11  0                                        
SHEET    2 AA2 9 LEU B  14  LEU B  19 -1  O  LEU B  14   N  ILE B  11           
SHEET    3 AA2 9 CYS B  22  LYS B  27 -1  O  PHE B  24   N  PHE B  17           
SHEET    4 AA2 9 THR B  61  PHE B  65 -1  O  PHE B  62   N  LYS B  27           
SHEET    5 AA2 9 THR B  33  PHE B  37  1  N  ILE B  34   O  THR B  61           
SHEET    6 AA2 9 THR B 108  SER B 113  1  O  TYR B 109   N  ILE B  35           
SHEET    7 AA2 9 ASN B 131  ASN B 135  1  O  ASN B 131   N  LEU B 110           
SHEET    8 AA2 9 ASN B 189  GLY B 195  1  O  HIS B 191   N  ILE B 132           
SHEET    9 AA2 9 LYS B 220  ILE B 224  1  O  LYS B 220   N  ILE B 190           
LINK         O18 BMX A 404                 C1  BMX A 405     1555   1555  1.36  
LINK         O18 BMX A 405                 C1  BMX A 406     1555   1555  1.38  
LINK         O18 BMX A 406                 C1  BM3 A 407     1555   1555  1.37  
CISPEP   1 TYR A   70    PRO A   71          0       -11.74                     
CISPEP   2 TYR B   70    PRO B   71          0        -1.34                     
CRYST1  137.483  137.483   70.253  90.00  90.00  90.00 P 41 21 2    16          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.007274  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.007274  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014234        0.00000                         
TER    1944      GLN A 245                                                      
TER    3900      GLN B 245                                                      
MASTER      337    0    9   24   18    0    0    6 4037    2   90   40          
END                                                                             

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Mail to: Nicolas Lenfant, Thierry Hotelier, Yves Bourne, Pascale Marchot and Arnaud Chatonnet.
Please cite: Lenfant 2013 Nucleic.Acids.Res. or Marchot Chatonnet 2012 Prot.Pept Lett.
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