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HEADER HYDROLASE/HYDROLASE INHIBITOR 27-NOV-17 6BQ0
TITLE STRUCTURE OF HUMAN MONOACYLGLYCEROL LIPASE BOUND TO A COVALENT
TITLE 2 INHIBITOR
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: MONOGLYCERIDE LIPASE;
COMPND 3 CHAIN: A, B;
COMPND 4 SYNONYM: MGL,HU-K5,LYSOPHOSPHOLIPASE HOMOLOG,LYSOPHOSPHOLIPASE-LIKE,
COMPND 5 MONOACYLGLYCEROL LIPASE,MAGL;
COMPND 6 EC: 3.1.1.23;
COMPND 7 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 GENE: MGLL;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: ROSETTA
KEYWDS MONOACYLGLYCEROL LIPASE, COVALENT INHIBITOR, SBDD, HYDROLASE-
KEYWDS 2 HYDROLASE INHIBITOR COMPLEX
EXPDTA X-RAY DIFFRACTION
AUTHOR J.PANDIT
REVDAT 1 14-MAR-18 6BQ0 0
JRNL AUTH L.A.MCALLISTER,C.R.BUTLER,S.MENTE,S.V.O'NEIL,K.R.FONSECA,
JRNL AUTH 2 J.R.PIRO,J.A.CIANFROGNA,T.L.FOLEY,A.M.GILBERT,A.R.HARRIS,
JRNL AUTH 3 C.J.HELAL,D.S.JOHNSON,J.I.MONTGOMERY,D.M.NASON,S.NOELL,
JRNL AUTH 4 J.PANDIT,B.N.ROGERS,T.A.SAMAD,C.L.SHAFFER,R.G.DA SILVA,
JRNL AUTH 5 D.P.UCCELLO,D.WEBB,M.A.BRODNEY
JRNL TITL DISCOVERY OF TRIFLUOROMETHYL GLYCOL CARBAMATES AS POTENT AND
JRNL TITL 2 SELECTIVE COVALENT MONOACYLGLYCEROL LIPASE (MAGL) INHIBITORS
JRNL TITL 3 FOR TREATMENT OF NEUROINFLAMMATION.
JRNL REF J. MED. CHEM. 2018
JRNL REFN ISSN 1520-4804
JRNL PMID 29498843
JRNL DOI 10.1021/ACS.JMEDCHEM.8B00070
REMARK 2
REMARK 2 RESOLUTION. 2.00 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : BUSTER 2.11.5
REMARK 3 AUTHORS : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,
REMARK 3 : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,
REMARK 3 : WOMACK,MATTHEWS,TEN EYCK,TRONRUD
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 47.88
REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000
REMARK 3 COMPLETENESS FOR RANGE (%) : 99.6
REMARK 3 NUMBER OF REFLECTIONS : 51177
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) : 0.180
REMARK 3 R VALUE (WORKING SET) : 0.179
REMARK 3 FREE R VALUE : 0.214
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.100
REMARK 3 FREE R VALUE TEST SET COUNT : 2610
REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL
REMARK 3
REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN.
REMARK 3 TOTAL NUMBER OF BINS USED : 20
REMARK 3 BIN RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00
REMARK 3 BIN RESOLUTION RANGE LOW (ANGSTROMS) : 2.05
REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 99.62
REMARK 3 REFLECTIONS IN BIN (WORKING + TEST SET) : 3629
REMARK 3 BIN R VALUE (WORKING + TEST SET) : 0.2138
REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 3433
REMARK 3 BIN R VALUE (WORKING SET) : 0.2104
REMARK 3 BIN FREE R VALUE : 0.2718
REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 5.40
REMARK 3 BIN FREE R VALUE TEST SET COUNT : 196
REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : 0.000
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 4362
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 40
REMARK 3 SOLVENT ATOMS : 443
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : 36.36
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 41.69
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : -0.23630
REMARK 3 B22 (A**2) : 3.50150
REMARK 3 B33 (A**2) : -3.26530
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 COORDINATE ERROR.
REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.211
REMARK 3 DPI (BLOW EQ-10) BASED ON R VALUE (A) : 0.146
REMARK 3 DPI (BLOW EQ-9) BASED ON FREE R VALUE (A) : 0.134
REMARK 3 DPI (CRUICKSHANK) BASED ON R VALUE (A) : 0.140
REMARK 3 DPI (CRUICKSHANK) BASED ON FREE R VALUE (A) : 0.132
REMARK 3
REMARK 3 REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797
REMARK 3 CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601
REMARK 3
REMARK 3 CORRELATION COEFFICIENTS.
REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.960
REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.948
REMARK 3
REMARK 3 NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15
REMARK 3 TERM COUNT WEIGHT FUNCTION.
REMARK 3 BOND LENGTHS : 4533 ; 2.000 ; HARMONIC
REMARK 3 BOND ANGLES : 6156 ; 2.000 ; HARMONIC
REMARK 3 TORSION ANGLES : 1551 ; 2.000 ; SINUSOIDAL
REMARK 3 TRIGONAL CARBON PLANES : 90 ; 2.000 ; HARMONIC
REMARK 3 GENERAL PLANES : 705 ; 5.000 ; HARMONIC
REMARK 3 ISOTROPIC THERMAL FACTORS : 4533 ; 20.000 ; HARMONIC
REMARK 3 BAD NON-BONDED CONTACTS : NULL ; NULL ; NULL
REMARK 3 IMPROPER TORSIONS : NULL ; NULL ; NULL
REMARK 3 PSEUDOROTATION ANGLES : NULL ; NULL ; NULL
REMARK 3 CHIRAL IMPROPER TORSION : 569 ; 5.000 ; SEMIHARMONIC
REMARK 3 SUM OF OCCUPANCIES : NULL ; NULL ; NULL
REMARK 3 UTILITY DISTANCES : NULL ; NULL ; NULL
REMARK 3 UTILITY ANGLES : NULL ; NULL ; NULL
REMARK 3 UTILITY TORSION : NULL ; NULL ; NULL
REMARK 3 IDEAL-DIST CONTACT TERM : 5479 ; 4.000 ; SEMIHARMONIC
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES.
REMARK 3 BOND LENGTHS (A) : 0.010
REMARK 3 BOND ANGLES (DEGREES) : 1.00
REMARK 3 PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.08
REMARK 3 OTHER TORSION ANGLES (DEGREES) : 16.75
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 6BQ0 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 29-NOV-17.
REMARK 100 THE DEPOSITION ID IS D_1000231259.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 19-JAN-14
REMARK 200 TEMPERATURE (KELVIN) : 100
REMARK 200 PH : NULL
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : CLSI
REMARK 200 BEAMLINE : 08ID-1
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 1.0
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : CCD
REMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 300 MM CCD
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000
REMARK 200 DATA SCALING SOFTWARE : HKL-2000
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 51178
REMARK 200 RESOLUTION RANGE HIGH (A) : 2.000
REMARK 200 RESOLUTION RANGE LOW (A) : 50.000
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 99.8
REMARK 200 DATA REDUNDANCY : 6.200
REMARK 200 R MERGE (I) : 0.08600
REMARK 200 R SYM (I) : NULL
REMARK 200 FOR THE DATA SET : 10.4000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.00
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.07
REMARK 200 COMPLETENESS FOR SHELL (%) : 99.6
REMARK 200 DATA REDUNDANCY IN SHELL : 6.30
REMARK 200 R MERGE FOR SHELL (I) : 0.83900
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: FOURIER SYNTHESIS
REMARK 200 SOFTWARE USED: BUSTER
REMARK 200 STARTING MODEL: 6AX1
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 50.10
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.46
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.07M SODIUM CACODYLATE PH 5.1-5.9 AND
REMARK 280 33-51% MPD, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 2 2 2
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X,-Y,Z
REMARK 290 3555 -X,Y,-Z
REMARK 290 4555 X,-Y,-Z
REMARK 290 5555 X+1/2,Y+1/2,Z+1/2
REMARK 290 6555 -X+1/2,-Y+1/2,Z+1/2
REMARK 290 7555 -X+1/2,Y+1/2,-Z+1/2
REMARK 290 8555 X+1/2,-Y+1/2,-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 0.00000
REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 43.15500
REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 63.31000
REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 69.03000
REMARK 290 SMTRY1 6 -1.000000 0.000000 0.000000 43.15500
REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 63.31000
REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 69.03000
REMARK 290 SMTRY1 7 -1.000000 0.000000 0.000000 43.15500
REMARK 290 SMTRY2 7 0.000000 1.000000 0.000000 63.31000
REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 69.03000
REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 43.15500
REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 63.31000
REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 69.03000
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: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 1730 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 22860 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 0.0 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 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 -23
REMARK 465 ALA A -22
REMARK 465 SER A -21
REMARK 465 ARG A -20
REMARK 465 GLY A -19
REMARK 465 SER A -18
REMARK 465 HIS A -17
REMARK 465 HIS A -16
REMARK 465 HIS A -15
REMARK 465 HIS A -14
REMARK 465 HIS A -13
REMARK 465 HIS A -12
REMARK 465 GLY A -11
REMARK 465 ALA A -10
REMARK 465 GLY A -9
REMARK 465 ASP A -8
REMARK 465 ARG A -7
REMARK 465 GLY A -6
REMARK 465 PRO A -5
REMARK 465 GLU A -4
REMARK 465 PHE A -3
REMARK 465 PRO A -2
REMARK 465 SER A -1
REMARK 465 SER A 0
REMARK 465 MET A 1
REMARK 465 PRO A 2
REMARK 465 GLU A 3
REMARK 465 GLU A 4
REMARK 465 SER A 5
REMARK 465 SER A 6
REMARK 465 PRO A 7
REMARK 465 ARG A 8
REMARK 465 ARG A 9
REMARK 465 THR A 10
REMARK 465 PRO A 11
REMARK 465 GLN A 12
REMARK 465 SER A 13
REMARK 465 ILE A 14
REMARK 465 PRO A 15
REMARK 465 TYR A 16
REMARK 465 GLN A 17
REMARK 465 GLY A 298
REMARK 465 THR A 299
REMARK 465 ALA A 300
REMARK 465 SER A 301
REMARK 465 PRO A 302
REMARK 465 PRO A 303
REMARK 465 LEU A 304
REMARK 465 GLU A 305
REMARK 465 VAL A 306
REMARK 465 ASP A 307
REMARK 465 LEU A 308
REMARK 465 GLN A 309
REMARK 465 GLY A 310
REMARK 465 ASP A 311
REMARK 465 HIS A 312
REMARK 465 GLY A 313
REMARK 465 LEU A 314
REMARK 465 SER A 315
REMARK 465 ALA A 316
REMARK 465 TRP A 317
REMARK 465 SER A 318
REMARK 465 HIS A 319
REMARK 465 PRO A 320
REMARK 465 GLN A 321
REMARK 465 PHE A 322
REMARK 465 GLU A 323
REMARK 465 LYS A 324
REMARK 465 MET B -23
REMARK 465 ALA B -22
REMARK 465 SER B -21
REMARK 465 ARG B -20
REMARK 465 GLY B -19
REMARK 465 SER B -18
REMARK 465 HIS B -17
REMARK 465 HIS B -16
REMARK 465 HIS B -15
REMARK 465 HIS B -14
REMARK 465 HIS B -13
REMARK 465 HIS B -12
REMARK 465 GLY B -11
REMARK 465 ALA B -10
REMARK 465 GLY B -9
REMARK 465 ASP B -8
REMARK 465 ARG B -7
REMARK 465 GLY B -6
REMARK 465 PRO B -5
REMARK 465 GLU B -4
REMARK 465 PHE B -3
REMARK 465 PRO B -2
REMARK 465 SER B -1
REMARK 465 SER B 0
REMARK 465 MET B 1
REMARK 465 PRO B 2
REMARK 465 GLU B 3
REMARK 465 GLU B 4
REMARK 465 SER B 5
REMARK 465 ASN B 152
REMARK 465 PRO B 153
REMARK 465 GLU B 154
REMARK 465 SER B 155
REMARK 465 ALA B 156
REMARK 465 THR B 157
REMARK 465 THR B 158
REMARK 465 PHE B 159
REMARK 465 ALA B 297
REMARK 465 GLY B 298
REMARK 465 THR B 299
REMARK 465 ALA B 300
REMARK 465 SER B 301
REMARK 465 PRO B 302
REMARK 465 PRO B 303
REMARK 465 LEU B 304
REMARK 465 GLU B 305
REMARK 465 VAL B 306
REMARK 465 ASP B 307
REMARK 465 LEU B 308
REMARK 465 GLN B 309
REMARK 465 GLY B 310
REMARK 465 ASP B 311
REMARK 465 HIS B 312
REMARK 465 GLY B 313
REMARK 465 LEU B 314
REMARK 465 SER B 315
REMARK 465 ALA B 316
REMARK 465 TRP B 317
REMARK 465 SER B 318
REMARK 465 HIS B 319
REMARK 465 PRO B 320
REMARK 465 GLN B 321
REMARK 465 PHE B 322
REMARK 465 GLU B 323
REMARK 465 LYS B 324
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 SER B 6 OG
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 53 -155.21 -100.83
REMARK 500 SER A 122 -118.63 55.14
REMARK 500 SER A 146 63.20 38.43
REMARK 500 TYR A 268 -150.71 -88.66
REMARK 500 LYS A 273 36.88 -140.02
REMARK 500 GLU B 53 -155.14 -100.44
REMARK 500 SER B 122 -118.55 55.72
REMARK 500 SER B 146 63.36 38.13
REMARK 500 TYR B 268 -150.98 -87.91
REMARK 500
REMARK 500 REMARK: NULL
REMARK 525
REMARK 525 SOLVENT
REMARK 525
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE
REMARK 525 NUMBER; I=INSERTION CODE):
REMARK 525
REMARK 525 M RES CSSEQI
REMARK 525 HOH A 714 DISTANCE = 6.74 ANGSTROMS
REMARK 525 HOH A 715 DISTANCE = 7.86 ANGSTROMS
REMARK 525 HOH A 716 DISTANCE = 8.99 ANGSTROMS
REMARK 525 HOH B 721 DISTANCE = 5.90 ANGSTROMS
REMARK 525 HOH B 722 DISTANCE = 6.05 ANGSTROMS
REMARK 525 HOH B 723 DISTANCE = 6.15 ANGSTROMS
REMARK 525 HOH B 724 DISTANCE = 6.95 ANGSTROMS
REMARK 525 HOH B 725 DISTANCE = 7.84 ANGSTROMS
REMARK 525 HOH B 726 DISTANCE = 8.40 ANGSTROMS
REMARK 525 HOH B 727 DISTANCE = 9.18 ANGSTROMS
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: binding site for residue E3A A 401
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: binding site for Di-peptide E3A B 401 and SER B
REMARK 800 122
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: binding site for Di-peptide E3A B 401 and SER B
REMARK 800 122
DBREF 6BQ0 A 1 303 UNP Q99685 MGLL_HUMAN 1 303
DBREF 6BQ0 B 1 303 UNP Q99685 MGLL_HUMAN 1 303
SEQADV 6BQ0 MET A -23 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 ALA A -22 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 SER A -21 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 ARG A -20 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 GLY A -19 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 SER A -18 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 HIS A -17 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 HIS A -16 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 HIS A -15 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 HIS A -14 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 HIS A -13 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 HIS A -12 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 GLY A -11 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 ALA A -10 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 GLY A -9 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 ASP A -8 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 ARG A -7 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 GLY A -6 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 PRO A -5 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 GLU A -4 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 PHE A -3 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 PRO A -2 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 SER A -1 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 SER A 0 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 LEU A 304 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 GLU A 305 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 VAL A 306 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 ASP A 307 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 LEU A 308 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 GLN A 309 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 GLY A 310 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 ASP A 311 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 HIS A 312 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 GLY A 313 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 LEU A 314 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 SER A 315 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 ALA A 316 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 TRP A 317 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 SER A 318 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 HIS A 319 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 PRO A 320 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 GLN A 321 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 PHE A 322 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 GLU A 323 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 LYS A 324 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 MET B -23 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 ALA B -22 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 SER B -21 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 ARG B -20 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 GLY B -19 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 SER B -18 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 HIS B -17 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 HIS B -16 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 HIS B -15 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 HIS B -14 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 HIS B -13 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 HIS B -12 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 GLY B -11 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 ALA B -10 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 GLY B -9 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 ASP B -8 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 ARG B -7 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 GLY B -6 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 PRO B -5 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 GLU B -4 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 PHE B -3 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 PRO B -2 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 SER B -1 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 SER B 0 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 LEU B 304 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 GLU B 305 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 VAL B 306 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 ASP B 307 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 LEU B 308 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 GLN B 309 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 GLY B 310 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 ASP B 311 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 HIS B 312 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 GLY B 313 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 LEU B 314 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 SER B 315 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 ALA B 316 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 TRP B 317 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 SER B 318 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 HIS B 319 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 PRO B 320 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 GLN B 321 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 PHE B 322 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 GLU B 323 UNP Q99685 EXPRESSION TAG
SEQADV 6BQ0 LYS B 324 UNP Q99685 EXPRESSION TAG
SEQRES 1 A 348 MET ALA SER ARG GLY SER HIS HIS HIS HIS HIS HIS GLY
SEQRES 2 A 348 ALA GLY ASP ARG GLY PRO GLU PHE PRO SER SER MET PRO
SEQRES 3 A 348 GLU GLU SER SER PRO ARG ARG THR PRO GLN SER ILE PRO
SEQRES 4 A 348 TYR GLN ASP LEU PRO HIS LEU VAL ASN ALA ASP GLY GLN
SEQRES 5 A 348 TYR LEU PHE CYS ARG TYR TRP LYS PRO THR GLY THR PRO
SEQRES 6 A 348 LYS ALA LEU ILE PHE VAL SER HIS GLY ALA GLY GLU HIS
SEQRES 7 A 348 SER GLY ARG TYR GLU GLU LEU ALA ARG MET LEU MET GLY
SEQRES 8 A 348 LEU ASP LEU LEU VAL PHE ALA HIS ASP HIS VAL GLY HIS
SEQRES 9 A 348 GLY GLN SER GLU GLY GLU ARG MET VAL VAL SER ASP PHE
SEQRES 10 A 348 HIS VAL PHE VAL ARG ASP VAL LEU GLN HIS VAL ASP SER
SEQRES 11 A 348 MET GLN LYS ASP TYR PRO GLY LEU PRO VAL PHE LEU LEU
SEQRES 12 A 348 GLY HIS SER MET GLY GLY ALA ILE ALA ILE LEU THR ALA
SEQRES 13 A 348 ALA GLU ARG PRO GLY HIS PHE ALA GLY MET VAL LEU ILE
SEQRES 14 A 348 SER PRO LEU VAL LEU ALA ASN PRO GLU SER ALA THR THR
SEQRES 15 A 348 PHE LYS VAL LEU ALA ALA LYS VAL LEU ASN LEU VAL LEU
SEQRES 16 A 348 PRO ASN LEU SER LEU GLY PRO ILE ASP SER SER VAL LEU
SEQRES 17 A 348 SER ARG ASN LYS THR GLU VAL ASP ILE TYR ASN SER ASP
SEQRES 18 A 348 PRO LEU ILE CYS ARG ALA GLY LEU LYS VAL CYS PHE GLY
SEQRES 19 A 348 ILE GLN LEU LEU ASN ALA VAL SER ARG VAL GLU ARG ALA
SEQRES 20 A 348 LEU PRO LYS LEU THR VAL PRO PHE LEU LEU LEU GLN GLY
SEQRES 21 A 348 SER ALA ASP ARG LEU CYS ASP SER LYS GLY ALA TYR LEU
SEQRES 22 A 348 LEU MET GLU LEU ALA LYS SER GLN ASP LYS THR LEU LYS
SEQRES 23 A 348 ILE TYR GLU GLY ALA TYR HIS VAL LEU HIS LYS GLU LEU
SEQRES 24 A 348 PRO GLU VAL THR ASN SER VAL PHE HIS GLU ILE ASN MET
SEQRES 25 A 348 TRP VAL SER GLN ARG THR ALA THR ALA GLY THR ALA SER
SEQRES 26 A 348 PRO PRO LEU GLU VAL ASP LEU GLN GLY ASP HIS GLY LEU
SEQRES 27 A 348 SER ALA TRP SER HIS PRO GLN PHE GLU LYS
SEQRES 1 B 348 MET ALA SER ARG GLY SER HIS HIS HIS HIS HIS HIS GLY
SEQRES 2 B 348 ALA GLY ASP ARG GLY PRO GLU PHE PRO SER SER MET PRO
SEQRES 3 B 348 GLU GLU SER SER PRO ARG ARG THR PRO GLN SER ILE PRO
SEQRES 4 B 348 TYR GLN ASP LEU PRO HIS LEU VAL ASN ALA ASP GLY GLN
SEQRES 5 B 348 TYR LEU PHE CYS ARG TYR TRP LYS PRO THR GLY THR PRO
SEQRES 6 B 348 LYS ALA LEU ILE PHE VAL SER HIS GLY ALA GLY GLU HIS
SEQRES 7 B 348 SER GLY ARG TYR GLU GLU LEU ALA ARG MET LEU MET GLY
SEQRES 8 B 348 LEU ASP LEU LEU VAL PHE ALA HIS ASP HIS VAL GLY HIS
SEQRES 9 B 348 GLY GLN SER GLU GLY GLU ARG MET VAL VAL SER ASP PHE
SEQRES 10 B 348 HIS VAL PHE VAL ARG ASP VAL LEU GLN HIS VAL ASP SER
SEQRES 11 B 348 MET GLN LYS ASP TYR PRO GLY LEU PRO VAL PHE LEU LEU
SEQRES 12 B 348 GLY HIS SER MET GLY GLY ALA ILE ALA ILE LEU THR ALA
SEQRES 13 B 348 ALA GLU ARG PRO GLY HIS PHE ALA GLY MET VAL LEU ILE
SEQRES 14 B 348 SER PRO LEU VAL LEU ALA ASN PRO GLU SER ALA THR THR
SEQRES 15 B 348 PHE LYS VAL LEU ALA ALA LYS VAL LEU ASN LEU VAL LEU
SEQRES 16 B 348 PRO ASN LEU SER LEU GLY PRO ILE ASP SER SER VAL LEU
SEQRES 17 B 348 SER ARG ASN LYS THR GLU VAL ASP ILE TYR ASN SER ASP
SEQRES 18 B 348 PRO LEU ILE CYS ARG ALA GLY LEU LYS VAL CYS PHE GLY
SEQRES 19 B 348 ILE GLN LEU LEU ASN ALA VAL SER ARG VAL GLU ARG ALA
SEQRES 20 B 348 LEU PRO LYS LEU THR VAL PRO PHE LEU LEU LEU GLN GLY
SEQRES 21 B 348 SER ALA ASP ARG LEU CYS ASP SER LYS GLY ALA TYR LEU
SEQRES 22 B 348 LEU MET GLU LEU ALA LYS SER GLN ASP LYS THR LEU LYS
SEQRES 23 B 348 ILE TYR GLU GLY ALA TYR HIS VAL LEU HIS LYS GLU LEU
SEQRES 24 B 348 PRO GLU VAL THR ASN SER VAL PHE HIS GLU ILE ASN MET
SEQRES 25 B 348 TRP VAL SER GLN ARG THR ALA THR ALA GLY THR ALA SER
SEQRES 26 B 348 PRO PRO LEU GLU VAL ASP LEU GLN GLY ASP HIS GLY LEU
SEQRES 27 B 348 SER ALA TRP SER HIS PRO GLN PHE GLU LYS
HET E3A A 401 20
HET E3A B 401 40
HETNAM E3A 1-({(1R,5S,6R)-6-[1-(4-FLUOROPHENYL)-1H-PYRAZOL-3-YL]-
HETNAM 2 E3A 3-AZABICYCLO[3.1.0]HEXANE-3-CARBONYL}OXY)PYRROLIDINE-
HETNAM 3 E3A 2,5-DIONE
FORMUL 3 E3A 2(C19 H17 F N4 O4)
FORMUL 5 HOH *443(H2 O)
HELIX 1 AA1 HIS A 54 ARG A 57 5 4
HELIX 2 AA2 TYR A 58 GLY A 67 1 10
HELIX 3 AA3 PHE A 93 TYR A 111 1 19
HELIX 4 AA4 MET A 123 ARG A 135 1 13
HELIX 5 AA5 THR A 157 LEU A 171 1 15
HELIX 6 AA6 ASP A 180 LEU A 184 5 5
HELIX 7 AA7 ASN A 187 ASP A 197 1 11
HELIX 8 AA8 LYS A 206 LEU A 224 1 19
HELIX 9 AA9 PRO A 225 LEU A 227 5 3
HELIX 10 AB1 ASP A 243 ALA A 254 1 12
HELIX 11 AB2 VAL A 270 GLU A 274 5 5
HELIX 12 AB3 LEU A 275 THR A 296 1 22
HELIX 13 AB4 PRO B 15 LEU B 19 5 5
HELIX 14 AB5 HIS B 54 ARG B 57 5 4
HELIX 15 AB6 TYR B 58 GLY B 67 1 10
HELIX 16 AB7 PHE B 93 TYR B 111 1 19
HELIX 17 AB8 MET B 123 ARG B 135 1 13
HELIX 18 AB9 VAL B 161 LEU B 167 1 7
HELIX 19 AC1 ASP B 180 LEU B 184 5 5
HELIX 20 AC2 ASN B 187 ASP B 197 1 11
HELIX 21 AC3 LYS B 206 LEU B 224 1 19
HELIX 22 AC4 PRO B 225 LEU B 227 5 3
HELIX 23 AC5 ASP B 243 ALA B 254 1 12
HELIX 24 AC6 VAL B 270 GLU B 274 5 5
HELIX 25 AC7 LEU B 275 THR B 296 1 22
SHEET 1 AA116 HIS A 21 VAL A 23 0
SHEET 2 AA116 TYR A 29 TRP A 35 -1 O LEU A 30 N LEU A 22
SHEET 3 AA116 LEU A 70 HIS A 75 -1 O ALA A 74 N ARG A 33
SHEET 4 AA116 ALA A 43 SER A 48 1 N ALA A 43 O LEU A 71
SHEET 5 AA116 VAL A 116 SER A 122 1 O LEU A 119 N SER A 48
SHEET 6 AA116 GLY A 141 PRO A 147 1 O ILE A 145 N GLY A 120
SHEET 7 AA116 PHE A 231 GLY A 236 1 O LEU A 234 N SER A 146
SHEET 8 AA116 LYS A 259 TYR A 264 1 O THR A 260 N LEU A 233
SHEET 9 AA116 LYS B 259 TYR B 264 -1 O LEU B 261 N LEU A 261
SHEET 10 AA116 PHE B 231 GLY B 236 1 N LEU B 233 O THR B 260
SHEET 11 AA116 GLY B 141 PRO B 147 1 N SER B 146 O LEU B 234
SHEET 12 AA116 VAL B 116 SER B 122 1 N GLY B 120 O ILE B 145
SHEET 13 AA116 ALA B 43 SER B 48 1 N SER B 48 O LEU B 119
SHEET 14 AA116 LEU B 70 HIS B 75 1 O LEU B 71 N ALA B 43
SHEET 15 AA116 TYR B 29 TRP B 35 -1 N ARG B 33 O ALA B 74
SHEET 16 AA116 HIS B 21 VAL B 23 -1 N LEU B 22 O LEU B 30
LINK OG SER A 122 C15 E3A A 401 1555 1555 1.44
LINK OG SER B 122 C15AE3A B 401 1555 1555 1.48
LINK OG SER B 122 C15BE3A B 401 1555 1555 1.49
SITE 1 AC1 8 ALA A 51 SER A 122 MET A 123 LEU A 176
SITE 2 AC1 8 GLY A 177 LEU A 241 CYS A 242 HOH A 547
SITE 1 AC2 18 ALA B 51 HIS B 121 MET B 123 GLY B 124
SITE 2 AC2 18 GLY B 125 ALA B 126 ILE B 145 SER B 146
SITE 3 AC2 18 PRO B 147 LEU B 148 LEU B 176 GLY B 177
SITE 4 AC2 18 ILE B 179 LEU B 213 LEU B 214 LEU B 241
SITE 5 AC2 18 CYS B 242 HIS B 269
SITE 1 AC3 18 ALA B 51 HIS B 121 MET B 123 GLY B 124
SITE 2 AC3 18 GLY B 125 ALA B 126 ILE B 145 SER B 146
SITE 3 AC3 18 PRO B 147 LEU B 148 LEU B 176 GLY B 177
SITE 4 AC3 18 ILE B 179 LEU B 213 LEU B 214 LEU B 241
SITE 5 AC3 18 CYS B 242 HIS B 269
CRYST1 86.310 126.620 138.060 90.00 90.00 90.00 I 2 2 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 0.011586 0.000000 0.000000 0.00000
SCALE2 0.000000 0.007898 0.000000 0.00000
SCALE3 0.000000 0.000000 0.007243 0.00000
TER 2165 ALA A 297
TER 4364 THR B 296
MASTER 442 0 2 25 16 0 12 6 4845 2 62 54
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