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HEADER HYDROLASE 26-MAR-24 8YTZ
TITLE THE P185V VARIANT OF KUBU-PETASE FROM KUTZNERIA BURIRAMENSIS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DIENELACTONE HYDROLASE;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: KUTZNERIA BURIRAMENSIS;
SOURCE 3 ORGANISM_TAXID: 1045776;
SOURCE 4 GENE: BCF44_11928;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 7 EXPRESSION_SYSTEM_VARIANT: -T1R
KEYWDS PET HYDROLASE, HYDROLASE
EXPDTA X-RAY DIFFRACTION
AUTHOR J.PARK,H.SEO,H.HONG,K.-J.KIM
REVDAT 1 15-JAN-25 8YTZ 0
JRNL AUTH H.SEO,H.HONG,J.PARK,S.H.LEE,D.KI,A.RYU,H.Y.SAGONG,K.J.KIM
JRNL TITL LANDSCAPE PROFILING OF PET DEPOLYMERASES USING A NATURAL
JRNL TITL 2 SEQUENCE CLUSTER FRAMEWORK.
JRNL REF SCIENCE V. 387 P5637 2025
JRNL REFN ESSN 1095-9203
JRNL PMID 39745946
JRNL DOI 10.1126/SCIENCE.ADP5637
REMARK 2
REMARK 2 RESOLUTION. 1.70 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : REFMAC 5.8.0411
REMARK 3 AUTHORS : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,
REMARK 3 : NICHOLLS,WINN,LONG,VAGIN
REMARK 3
REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.70
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 39.34
REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL
REMARK 3 COMPLETENESS FOR RANGE (%) : 100.0
REMARK 3 NUMBER OF REFLECTIONS : 34762
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT
REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM
REMARK 3 R VALUE (WORKING + TEST SET) : 0.163
REMARK 3 R VALUE (WORKING SET) : 0.161
REMARK 3 FREE R VALUE : 0.195
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.900
REMARK 3 FREE R VALUE TEST SET COUNT : 1801
REMARK 3
REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN.
REMARK 3 TOTAL NUMBER OF BINS USED : 20
REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.70
REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.74
REMARK 3 REFLECTION IN BIN (WORKING SET) : 2565
REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 100.0
REMARK 3 BIN R VALUE (WORKING SET) : 0.2790
REMARK 3 BIN FREE R VALUE SET COUNT : 122
REMARK 3 BIN FREE R VALUE : 0.2890
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 1819
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 57
REMARK 3 SOLVENT ATOMS : 197
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : NULL
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 26.98
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : 0.00000
REMARK 3 B22 (A**2) : 0.00000
REMARK 3 B33 (A**2) : 0.00000
REMARK 3 B12 (A**2) : 0.00000
REMARK 3 B13 (A**2) : 0.00000
REMARK 3 B23 (A**2) : 0.00000
REMARK 3
REMARK 3 ESTIMATED OVERALL COORDINATE ERROR.
REMARK 3 ESU BASED ON R VALUE (A): 0.078
REMARK 3 ESU BASED ON FREE R VALUE (A): 0.083
REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.054
REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 1.697
REMARK 3
REMARK 3 CORRELATION COEFFICIENTS.
REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.970
REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.937
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT
REMARK 3 BOND LENGTHS REFINED ATOMS (A): 1921 ; 0.013 ; 0.012
REMARK 3 BOND LENGTHS OTHERS (A): 1762 ; 0.001 ; 0.016
REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 2615 ; 1.635 ; 1.637
REMARK 3 BOND ANGLES OTHERS (DEGREES): 4038 ; 0.582 ; 1.557
REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 250 ; 6.708 ; 5.000
REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 9 ; 7.620 ; 5.000
REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 235 ;12.864 ;10.000
REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): NULL ; NULL ; NULL
REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 288 ; 0.088 ; 0.200
REMARK 3 GENERAL PLANES REFINED ATOMS (A): 2287 ; 0.010 ; 0.020
REMARK 3 GENERAL PLANES OTHERS (A): 449 ; 0.001 ; 0.020
REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL
REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL
REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY VDW REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL
REMARK 3
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT
REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 1012 ; 2.683 ; 2.668
REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): 1003 ; 2.551 ; 2.636
REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 1252 ; 3.390 ; 4.720
REMARK 3 MAIN-CHAIN ANGLE OTHER ATOMS (A**2): 1253 ; 3.402 ; 4.722
REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 909 ; 3.914 ; 3.022
REMARK 3 SIDE-CHAIN BOND OTHER ATOMS (A**2): 910 ; 3.913 ; 3.022
REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SIDE-CHAIN ANGLE OTHER ATOMS (A**2): 1364 ; 5.702 ; 5.355
REMARK 3 LONG RANGE B REFINED ATOMS (A**2): 2265 ; 7.514 ;28.070
REMARK 3 LONG RANGE B OTHER ATOMS (A**2): 2229 ; 7.467 ;27.220
REMARK 3
REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT
REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL
REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3
REMARK 3 NCS RESTRAINTS STATISTICS
REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : NULL
REMARK 3
REMARK 3 BULK SOLVENT MODELLING.
REMARK 3 METHOD USED : MASK
REMARK 3 PARAMETERS FOR MASK CALCULATION
REMARK 3 VDW PROBE RADIUS : 1.20
REMARK 3 ION PROBE RADIUS : 0.80
REMARK 3 SHRINKAGE RADIUS : 0.80
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING
REMARK 3 POSITIONS
REMARK 4
REMARK 4 8YTZ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 02-APR-24.
REMARK 100 THE DEPOSITION ID IS D_1300046371.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 24-JUN-23
REMARK 200 TEMPERATURE (KELVIN) : 100
REMARK 200 PH : 8.0
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : PAL/PLS
REMARK 200 BEAMLINE : 7A (6B, 6C1)
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 0.97934
REMARK 200 MONOCHROMATOR : DCM SI (111) CRYSTAL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : CCD
REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 270
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS
REMARK 200 DATA SCALING SOFTWARE : AIMLESS
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 34762
REMARK 200 RESOLUTION RANGE HIGH (A) : 1.700
REMARK 200 RESOLUTION RANGE LOW (A) : 42.030
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 99.9
REMARK 200 DATA REDUNDANCY : 4.800
REMARK 200 R MERGE (I) : NULL
REMARK 200 R SYM (I) : NULL
REMARK 200 FOR THE DATA SET : 28.0000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.70
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.78
REMARK 200 COMPLETENESS FOR SHELL (%) : NULL
REMARK 200 DATA REDUNDANCY IN SHELL : NULL
REMARK 200 R MERGE FOR SHELL (I) : NULL
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 FOR SHELL : NULL
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: MOLREP
REMARK 200 STARTING MODEL: NULL
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 59.08
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.01
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG 300, IMIDAZOLE, ZINC ACETATE, PH
REMARK 280 8.0, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 41 3 2
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X+1/2,-Y,Z+1/2
REMARK 290 3555 -X,Y+1/2,-Z+1/2
REMARK 290 4555 X+1/2,-Y+1/2,-Z
REMARK 290 5555 Z,X,Y
REMARK 290 6555 Z+1/2,-X+1/2,-Y
REMARK 290 7555 -Z+1/2,-X,Y+1/2
REMARK 290 8555 -Z,X+1/2,-Y+1/2
REMARK 290 9555 Y,Z,X
REMARK 290 10555 -Y,Z+1/2,-X+1/2
REMARK 290 11555 Y+1/2,-Z+1/2,-X
REMARK 290 12555 -Y+1/2,-Z,X+1/2
REMARK 290 13555 Y+3/4,X+1/4,-Z+1/4
REMARK 290 14555 -Y+3/4,-X+3/4,-Z+3/4
REMARK 290 15555 Y+1/4,-X+1/4,Z+3/4
REMARK 290 16555 -Y+1/4,X+3/4,Z+1/4
REMARK 290 17555 X+3/4,Z+1/4,-Y+1/4
REMARK 290 18555 -X+1/4,Z+3/4,Y+1/4
REMARK 290 19555 -X+3/4,-Z+3/4,-Y+3/4
REMARK 290 20555 X+1/4,-Z+1/4,Y+3/4
REMARK 290 21555 Z+3/4,Y+1/4,-X+1/4
REMARK 290 22555 Z+1/4,-Y+1/4,X+3/4
REMARK 290 23555 -Z+1/4,Y+3/4,X+1/4
REMARK 290 24555 -Z+3/4,-Y+3/4,-X+3/4
REMARK 290 25555 X+1/2,Y+1/2,Z+1/2
REMARK 290 26555 -X,-Y+1/2,Z
REMARK 290 27555 -X+1/2,Y,-Z
REMARK 290 28555 X,-Y,-Z+1/2
REMARK 290 29555 Z+1/2,X+1/2,Y+1/2
REMARK 290 30555 Z,-X,-Y+1/2
REMARK 290 31555 -Z,-X+1/2,Y
REMARK 290 32555 -Z+1/2,X,-Y
REMARK 290 33555 Y+1/2,Z+1/2,X+1/2
REMARK 290 34555 -Y+1/2,Z,-X
REMARK 290 35555 Y,-Z,-X+1/2
REMARK 290 36555 -Y,-Z+1/2,X
REMARK 290 37555 Y+1/4,X+3/4,-Z+3/4
REMARK 290 38555 -Y+1/4,-X+1/4,-Z+1/4
REMARK 290 39555 Y+3/4,-X+3/4,Z+1/4
REMARK 290 40555 -Y+3/4,X+1/4,Z+3/4
REMARK 290 41555 X+1/4,Z+3/4,-Y+3/4
REMARK 290 42555 -X+3/4,Z+1/4,Y+3/4
REMARK 290 43555 -X+1/4,-Z+1/4,-Y+1/4
REMARK 290 44555 X+3/4,-Z+3/4,Y+1/4
REMARK 290 45555 Z+1/4,Y+3/4,-X+3/4
REMARK 290 46555 Z+3/4,-Y+3/4,X+1/4
REMARK 290 47555 -Z+3/4,Y+1/4,X+3/4
REMARK 290 48555 -Z+1/4,-Y+1/4,-X+1/4
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 78.60950
REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 78.60950
REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 78.60950
REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 78.60950
REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 78.60950
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 78.60950
REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 5 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY2 5 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 5 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY1 6 0.000000 0.000000 1.000000 78.60950
REMARK 290 SMTRY2 6 -1.000000 0.000000 0.000000 78.60950
REMARK 290 SMTRY3 6 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY1 7 0.000000 0.000000 -1.000000 78.60950
REMARK 290 SMTRY2 7 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 7 0.000000 1.000000 0.000000 78.60950
REMARK 290 SMTRY1 8 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY2 8 1.000000 0.000000 0.000000 78.60950
REMARK 290 SMTRY3 8 0.000000 -1.000000 0.000000 78.60950
REMARK 290 SMTRY1 9 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY2 9 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY3 9 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY1 10 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY2 10 0.000000 0.000000 1.000000 78.60950
REMARK 290 SMTRY3 10 -1.000000 0.000000 0.000000 78.60950
REMARK 290 SMTRY1 11 0.000000 1.000000 0.000000 78.60950
REMARK 290 SMTRY2 11 0.000000 0.000000 -1.000000 78.60950
REMARK 290 SMTRY3 11 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY1 12 0.000000 -1.000000 0.000000 78.60950
REMARK 290 SMTRY2 12 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY3 12 1.000000 0.000000 0.000000 78.60950
REMARK 290 SMTRY1 13 0.000000 1.000000 0.000000 117.91425
REMARK 290 SMTRY2 13 1.000000 0.000000 0.000000 39.30475
REMARK 290 SMTRY3 13 0.000000 0.000000 -1.000000 39.30475
REMARK 290 SMTRY1 14 0.000000 -1.000000 0.000000 117.91425
REMARK 290 SMTRY2 14 -1.000000 0.000000 0.000000 117.91425
REMARK 290 SMTRY3 14 0.000000 0.000000 -1.000000 117.91425
REMARK 290 SMTRY1 15 0.000000 1.000000 0.000000 39.30475
REMARK 290 SMTRY2 15 -1.000000 0.000000 0.000000 39.30475
REMARK 290 SMTRY3 15 0.000000 0.000000 1.000000 117.91425
REMARK 290 SMTRY1 16 0.000000 -1.000000 0.000000 39.30475
REMARK 290 SMTRY2 16 1.000000 0.000000 0.000000 117.91425
REMARK 290 SMTRY3 16 0.000000 0.000000 1.000000 39.30475
REMARK 290 SMTRY1 17 1.000000 0.000000 0.000000 117.91425
REMARK 290 SMTRY2 17 0.000000 0.000000 1.000000 39.30475
REMARK 290 SMTRY3 17 0.000000 -1.000000 0.000000 39.30475
REMARK 290 SMTRY1 18 -1.000000 0.000000 0.000000 39.30475
REMARK 290 SMTRY2 18 0.000000 0.000000 1.000000 117.91425
REMARK 290 SMTRY3 18 0.000000 1.000000 0.000000 39.30475
REMARK 290 SMTRY1 19 -1.000000 0.000000 0.000000 117.91425
REMARK 290 SMTRY2 19 0.000000 0.000000 -1.000000 117.91425
REMARK 290 SMTRY3 19 0.000000 -1.000000 0.000000 117.91425
REMARK 290 SMTRY1 20 1.000000 0.000000 0.000000 39.30475
REMARK 290 SMTRY2 20 0.000000 0.000000 -1.000000 39.30475
REMARK 290 SMTRY3 20 0.000000 1.000000 0.000000 117.91425
REMARK 290 SMTRY1 21 0.000000 0.000000 1.000000 117.91425
REMARK 290 SMTRY2 21 0.000000 1.000000 0.000000 39.30475
REMARK 290 SMTRY3 21 -1.000000 0.000000 0.000000 39.30475
REMARK 290 SMTRY1 22 0.000000 0.000000 1.000000 39.30475
REMARK 290 SMTRY2 22 0.000000 -1.000000 0.000000 39.30475
REMARK 290 SMTRY3 22 1.000000 0.000000 0.000000 117.91425
REMARK 290 SMTRY1 23 0.000000 0.000000 -1.000000 39.30475
REMARK 290 SMTRY2 23 0.000000 1.000000 0.000000 117.91425
REMARK 290 SMTRY3 23 1.000000 0.000000 0.000000 39.30475
REMARK 290 SMTRY1 24 0.000000 0.000000 -1.000000 117.91425
REMARK 290 SMTRY2 24 0.000000 -1.000000 0.000000 117.91425
REMARK 290 SMTRY3 24 -1.000000 0.000000 0.000000 117.91425
REMARK 290 SMTRY1 25 1.000000 0.000000 0.000000 78.60950
REMARK 290 SMTRY2 25 0.000000 1.000000 0.000000 78.60950
REMARK 290 SMTRY3 25 0.000000 0.000000 1.000000 78.60950
REMARK 290 SMTRY1 26 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 26 0.000000 -1.000000 0.000000 78.60950
REMARK 290 SMTRY3 26 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 27 -1.000000 0.000000 0.000000 78.60950
REMARK 290 SMTRY2 27 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 27 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 28 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 28 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 28 0.000000 0.000000 -1.000000 78.60950
REMARK 290 SMTRY1 29 0.000000 0.000000 1.000000 78.60950
REMARK 290 SMTRY2 29 1.000000 0.000000 0.000000 78.60950
REMARK 290 SMTRY3 29 0.000000 1.000000 0.000000 78.60950
REMARK 290 SMTRY1 30 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY2 30 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 30 0.000000 -1.000000 0.000000 78.60950
REMARK 290 SMTRY1 31 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY2 31 -1.000000 0.000000 0.000000 78.60950
REMARK 290 SMTRY3 31 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY1 32 0.000000 0.000000 -1.000000 78.60950
REMARK 290 SMTRY2 32 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 32 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY1 33 0.000000 1.000000 0.000000 78.60950
REMARK 290 SMTRY2 33 0.000000 0.000000 1.000000 78.60950
REMARK 290 SMTRY3 33 1.000000 0.000000 0.000000 78.60950
REMARK 290 SMTRY1 34 0.000000 -1.000000 0.000000 78.60950
REMARK 290 SMTRY2 34 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY3 34 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY1 35 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY2 35 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY3 35 -1.000000 0.000000 0.000000 78.60950
REMARK 290 SMTRY1 36 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY2 36 0.000000 0.000000 -1.000000 78.60950
REMARK 290 SMTRY3 36 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY1 37 0.000000 1.000000 0.000000 39.30475
REMARK 290 SMTRY2 37 1.000000 0.000000 0.000000 117.91425
REMARK 290 SMTRY3 37 0.000000 0.000000 -1.000000 117.91425
REMARK 290 SMTRY1 38 0.000000 -1.000000 0.000000 39.30475
REMARK 290 SMTRY2 38 -1.000000 0.000000 0.000000 39.30475
REMARK 290 SMTRY3 38 0.000000 0.000000 -1.000000 39.30475
REMARK 290 SMTRY1 39 0.000000 1.000000 0.000000 117.91425
REMARK 290 SMTRY2 39 -1.000000 0.000000 0.000000 117.91425
REMARK 290 SMTRY3 39 0.000000 0.000000 1.000000 39.30475
REMARK 290 SMTRY1 40 0.000000 -1.000000 0.000000 117.91425
REMARK 290 SMTRY2 40 1.000000 0.000000 0.000000 39.30475
REMARK 290 SMTRY3 40 0.000000 0.000000 1.000000 117.91425
REMARK 290 SMTRY1 41 1.000000 0.000000 0.000000 39.30475
REMARK 290 SMTRY2 41 0.000000 0.000000 1.000000 117.91425
REMARK 290 SMTRY3 41 0.000000 -1.000000 0.000000 117.91425
REMARK 290 SMTRY1 42 -1.000000 0.000000 0.000000 117.91425
REMARK 290 SMTRY2 42 0.000000 0.000000 1.000000 39.30475
REMARK 290 SMTRY3 42 0.000000 1.000000 0.000000 117.91425
REMARK 290 SMTRY1 43 -1.000000 0.000000 0.000000 39.30475
REMARK 290 SMTRY2 43 0.000000 0.000000 -1.000000 39.30475
REMARK 290 SMTRY3 43 0.000000 -1.000000 0.000000 39.30475
REMARK 290 SMTRY1 44 1.000000 0.000000 0.000000 117.91425
REMARK 290 SMTRY2 44 0.000000 0.000000 -1.000000 117.91425
REMARK 290 SMTRY3 44 0.000000 1.000000 0.000000 39.30475
REMARK 290 SMTRY1 45 0.000000 0.000000 1.000000 39.30475
REMARK 290 SMTRY2 45 0.000000 1.000000 0.000000 117.91425
REMARK 290 SMTRY3 45 -1.000000 0.000000 0.000000 117.91425
REMARK 290 SMTRY1 46 0.000000 0.000000 1.000000 117.91425
REMARK 290 SMTRY2 46 0.000000 -1.000000 0.000000 117.91425
REMARK 290 SMTRY3 46 1.000000 0.000000 0.000000 39.30475
REMARK 290 SMTRY1 47 0.000000 0.000000 -1.000000 117.91425
REMARK 290 SMTRY2 47 0.000000 1.000000 0.000000 39.30475
REMARK 290 SMTRY3 47 1.000000 0.000000 0.000000 117.91425
REMARK 290 SMTRY1 48 0.000000 0.000000 -1.000000 39.30475
REMARK 290 SMTRY2 48 0.000000 -1.000000 0.000000 39.30475
REMARK 290 SMTRY3 48 -1.000000 0.000000 0.000000 39.30475
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: MONOMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
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 375
REMARK 375 SPECIAL POSITION
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL
REMARK 375 POSITIONS.
REMARK 375
REMARK 375 ATOM RES CSSEQI
REMARK 375 HOH A 532 LIES ON A SPECIAL POSITION.
REMARK 375 HOH A 586 LIES ON A SPECIAL POSITION.
REMARK 375 HOH A 593 LIES ON A SPECIAL POSITION.
REMARK 375 HOH A 594 LIES ON A SPECIAL POSITION.
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 MET A 37
REMARK 465 LEU A 289
REMARK 465 GLU A 290
REMARK 465 HIS A 291
REMARK 465 HIS A 292
REMARK 465 HIS A 293
REMARK 465 HIS A 294
REMARK 465 HIS A 295
REMARK 465 HIS A 296
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500 O HOH A 553 O HOH A 567 1.91
REMARK 500 O HOH A 525 O HOH A 527 2.00
REMARK 500 OD1 ASP A 194 O HOH A 401 2.00
REMARK 500 NH2 ARG A 155 O HOH A 402 2.04
REMARK 500 O CYS A 288 O HOH A 403 2.15
REMARK 500 O HOH A 402 O HOH A 425 2.17
REMARK 500 O HOH A 576 O HOH A 589 2.17
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375
REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.
REMARK 500
REMARK 500 DISTANCE CUTOFF:
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE
REMARK 500 O HOH A 561 O HOH A 561 46445 2.16
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 ARG A 155 NE - CZ - NH2 ANGL. DEV. = -3.0 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
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 SER A 162 -129.27 69.54
REMARK 500 HIS A 218 -82.86 -125.97
REMARK 500 SER A 264 45.75 71.06
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI RMS TYPE
REMARK 500 ARG A 128 0.08 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 610
REMARK 610 MISSING HETEROATOM
REMARK 610 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;
REMARK 610 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
REMARK 610 I=INSERTION CODE):
REMARK 610 M RES C SSEQI
REMARK 610 1PE A 311
REMARK 620
REMARK 620 METAL COORDINATION
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 ZN A 305 ZN
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 ASP A 53 OD1
REMARK 620 2 ASP A 53 OD2 55.2
REMARK 620 3 HOH A 536 O 176.4 124.4
REMARK 620 N 1 2
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 ZN A 309 ZN
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 THR A 82 O
REMARK 620 2 HOH A 402 O 106.5
REMARK 620 3 HOH A 406 O 143.0 61.3
REMARK 620 4 HOH A 425 O 74.3 52.1 71.3
REMARK 620 5 HOH A 513 O 92.4 59.7 107.1 100.8
REMARK 620 6 HOH A 525 O 81.7 166.1 118.6 141.8 109.5
REMARK 620 N 1 2 3 4 5
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 ZN A 307 ZN
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 ASP A 117 OD2
REMARK 620 2 HOH A 462 O 94.5
REMARK 620 N 1
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 ZN A 303 ZN
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 SER A 162 OG
REMARK 620 2 HIS A 240 NE2 111.4
REMARK 620 3 ACT A 317 O 95.9 97.2
REMARK 620 4 HOH A 540 O 103.1 115.0 132.2
REMARK 620 N 1 2 3
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 ZN A 306 ZN
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 GLU A 234 OE2
REMARK 620 2 HOH A 505 O 97.5
REMARK 620 3 HOH A 566 O 114.5 126.1
REMARK 620 N 1 2
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 ZN A 302 ZN
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 ASP A 239 OD1
REMARK 620 2 ASP A 239 OD2 53.5
REMARK 620 3 ACT A 315 OXT 88.8 89.1
REMARK 620 4 ACT A 316 O 81.9 108.8 148.2
REMARK 620 5 ACT A 316 OXT 96.5 149.6 95.3 56.1
REMARK 620 6 HOH A 535 O 147.0 96.2 104.9 99.2 111.6
REMARK 620 N 1 2 3 4 5
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 ZN A 301 ZN
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 ASP A 266 OD1
REMARK 620 2 ASP A 266 OD2 53.1
REMARK 620 3 ACT A 312 O 104.9 157.7
REMARK 620 4 ACT A 313 OXT 98.6 86.4 94.9
REMARK 620 5 ACT A 314 O 123.5 93.8 103.1 126.6
REMARK 620 N 1 2 3 4
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 ZN A 304 ZN
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 HOH A 544 O
REMARK 620 2 HOH A 553 O 121.4
REMARK 620 N 1
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 8YTU RELATED DB: PDB
REMARK 900 RELATED ID: 8YTV RELATED DB: PDB
REMARK 900 RELATED ID: 8YTW RELATED DB: PDB
REMARK 900 RELATED ID: 8YTY RELATED DB: PDB
DBREF1 8YTZ A 38 288 UNP A0A3E0H050_9PSEU
DBREF2 8YTZ A A0A3E0H050 38 288
SEQADV 8YTZ MET A 37 UNP A0A3E0H05 INITIATING METHIONINE
SEQADV 8YTZ VAL A 185 UNP A0A3E0H05 PRO 185 VARIANT
SEQADV 8YTZ LEU A 289 UNP A0A3E0H05 EXPRESSION TAG
SEQADV 8YTZ GLU A 290 UNP A0A3E0H05 EXPRESSION TAG
SEQADV 8YTZ HIS A 291 UNP A0A3E0H05 EXPRESSION TAG
SEQADV 8YTZ HIS A 292 UNP A0A3E0H05 EXPRESSION TAG
SEQADV 8YTZ HIS A 293 UNP A0A3E0H05 EXPRESSION TAG
SEQADV 8YTZ HIS A 294 UNP A0A3E0H05 EXPRESSION TAG
SEQADV 8YTZ HIS A 295 UNP A0A3E0H05 EXPRESSION TAG
SEQADV 8YTZ HIS A 296 UNP A0A3E0H05 EXPRESSION TAG
SEQRES 1 A 260 MET ALA ASP GLN VAL GLY GLN ALA PRO THR ALA ALA ASN
SEQRES 2 A 260 ILE THR GLY ASP GLY SER PHE ALA THR ALA SER ALA PRO
SEQRES 3 A 260 ILE THR ASN GLN THR GLY PHE GLY GLY GLY THR VAL TYR
SEQRES 4 A 260 TYR PRO THR ALA ALA GLY THR TYR PRO VAL VAL ALA VAL
SEQRES 5 A 260 VAL PRO GLY PHE VAL SER THR TRP SER GLN ILE SER TRP
SEQRES 6 A 260 LEU GLY PRO ARG VAL ALA SER TRP GLY PHE VAL VAL VAL
SEQRES 7 A 260 GLY ALA ASP THR THR SER GLY PHE ASP SER PRO SER GLN
SEQRES 8 A 260 ARG ALA ASP GLU LEU LEU ALA ALA LEU ASN TRP ALA VAL
SEQRES 9 A 260 ASN SER ALA PRO ALA ALA VAL ARG GLY LYS VAL ASP GLY
SEQRES 10 A 260 THR ARG ARG GLY VAL ALA GLY TRP SER MET GLY GLY GLY
SEQRES 11 A 260 GLY THR LEU GLU ALA LEU ALA LYS ASP THR THR GLY THR
SEQRES 12 A 260 VAL LYS ALA GLY VAL VAL LEU ALA PRO TRP ASP ILE GLY
SEQRES 13 A 260 GLN ASP PHE SER LYS VAL THR LYS PRO VAL PHE ILE VAL
SEQRES 14 A 260 GLY ALA GLN ASN ASP THR ILE ALA PRO PRO ALA GLN HIS
SEQRES 15 A 260 ALA VAL PRO PHE TYR ASN ALA ALA ALA GLY PRO LYS SER
SEQRES 16 A 260 TYR LEU GLU LEU ALA GLY ALA ASP HIS PHE PHE PRO THR
SEQRES 17 A 260 THR ALA ASN PRO THR VAL SER ARG ALA MET VAL SER TRP
SEQRES 18 A 260 LEU LYS ARG PHE VAL SER SER ASP ASP ARG PHE THR PRO
SEQRES 19 A 260 PHE THR CYS GLY PHE ALA GLY ALA ALA VAL SER ALA PHE
SEQRES 20 A 260 ARG SER THR ALA CYS LEU GLU HIS HIS HIS HIS HIS HIS
HET ZN A 301 1
HET ZN A 302 1
HET ZN A 303 1
HET ZN A 304 1
HET ZN A 305 1
HET ZN A 306 1
HET ZN A 307 1
HET ZN A 308 1
HET ZN A 309 1
HET 1PE A 310 16
HET 1PE A 311 8
HET ACT A 312 4
HET ACT A 313 4
HET ACT A 314 4
HET ACT A 315 4
HET ACT A 316 4
HET ACT A 317 4
HETNAM ZN ZINC ION
HETNAM 1PE PENTAETHYLENE GLYCOL
HETNAM ACT ACETATE ION
HETSYN 1PE PEG400
FORMUL 2 ZN 9(ZN 2+)
FORMUL 11 1PE 2(C10 H22 O6)
FORMUL 13 ACT 6(C2 H3 O2 1-)
FORMUL 19 HOH *197(H2 O)
HELIX 1 AA1 THR A 95 SER A 100 5 6
HELIX 2 AA2 TRP A 101 SER A 108 1 8
HELIX 3 AA3 SER A 124 SER A 142 1 19
HELIX 4 AA4 PRO A 144 GLY A 149 1 6
HELIX 5 AA5 SER A 162 ASP A 175 1 14
HELIX 6 AA6 ASP A 194 VAL A 198 5 5
HELIX 7 AA7 HIS A 218 ALA A 226 1 9
HELIX 8 AA8 PHE A 241 THR A 245 5 5
HELIX 9 AA9 ASN A 247 VAL A 262 1 16
HELIX 10 AB1 ASP A 265 CYS A 273 5 9
SHEET 1 AA1 9 THR A 58 PRO A 62 0
SHEET 2 AA1 9 GLY A 71 PRO A 77 -1 O TYR A 76 N ALA A 59
SHEET 3 AA1 9 VAL A 112 ASP A 117 -1 O GLY A 115 N THR A 73
SHEET 4 AA1 9 TYR A 83 VAL A 89 1 N VAL A 86 O VAL A 114
SHEET 5 AA1 9 VAL A 151 TRP A 161 1 O ASP A 152 N TYR A 83
SHEET 6 AA1 9 VAL A 180 LEU A 186 1 O LYS A 181 N ARG A 156
SHEET 7 AA1 9 VAL A 202 ALA A 207 1 O VAL A 205 N VAL A 185
SHEET 8 AA1 9 LYS A 230 LEU A 235 1 O LEU A 235 N GLY A 206
SHEET 9 AA1 9 VAL A 280 SER A 285 -1 O ARG A 284 N TYR A 232
SSBOND 1 CYS A 273 CYS A 288 1555 1555 2.33
LINK OD1 ASP A 53 ZN ZN A 305 1555 1555 2.58
LINK OD2 ASP A 53 ZN ZN A 305 1555 1555 2.09
LINK O THR A 82 ZN ZN A 309 1555 1555 2.49
LINK OD2 ASP A 117 ZN ZN A 307 1555 1555 2.04
LINK OD2 ASP A 130 ZN ZN A 308 1555 1555 2.10
LINK OG SER A 162 ZN ZN A 303 1555 1555 1.95
LINK OE2 GLU A 234 ZN ZN A 306 1555 1555 2.33
LINK OD1 ASP A 239 ZN ZN A 302 1555 1555 2.66
LINK OD2 ASP A 239 ZN ZN A 302 1555 1555 1.98
LINK NE2 HIS A 240 ZN ZN A 303 1555 1555 2.09
LINK OD1 ASP A 266 ZN ZN A 301 1555 1555 2.04
LINK OD2 ASP A 266 ZN ZN A 301 1555 1555 2.64
LINK ZN ZN A 301 O ACT A 312 1555 1555 1.94
LINK ZN ZN A 301 OXT ACT A 313 1555 1555 1.75
LINK ZN ZN A 301 O ACT A 314 1555 1555 2.09
LINK ZN ZN A 302 OXT ACT A 315 1555 1555 1.89
LINK ZN ZN A 302 O ACT A 316 1555 1555 2.48
LINK ZN ZN A 302 OXT ACT A 316 1555 1555 1.83
LINK ZN ZN A 302 O HOH A 535 1555 1555 2.30
LINK ZN ZN A 303 O ACT A 317 1555 1555 2.18
LINK ZN ZN A 303 O HOH A 540 1555 1555 2.27
LINK ZN ZN A 304 O HOH A 544 1555 1555 2.57
LINK ZN ZN A 304 O HOH A 553 1555 5555 2.51
LINK ZN ZN A 305 O HOH A 536 1555 46445 2.62
LINK ZN ZN A 306 O HOH A 505 1555 1555 2.21
LINK ZN ZN A 306 O HOH A 566 1555 1555 2.35
LINK ZN ZN A 307 O HOH A 462 1555 1555 2.17
LINK ZN ZN A 309 O HOH A 402 1555 1555 2.33
LINK ZN ZN A 309 O HOH A 406 1555 1555 2.07
LINK ZN ZN A 309 O HOH A 425 1555 1555 2.58
LINK ZN ZN A 309 O HOH A 513 1555 1555 2.13
LINK ZN ZN A 309 O HOH A 525 1555 1555 2.26
CRYST1 157.219 157.219 157.219 90.00 90.00 90.00 I 41 3 2 48
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 0.006361 0.000000 0.000000 0.00000
SCALE2 0.000000 0.006361 0.000000 0.00000
SCALE3 0.000000 0.000000 0.006361 0.00000
TER 1820 CYS A 288
MASTER 617 0 17 10 9 0 0 6 2073 1 85 20
END |