HEADER TRANSCRIPTION REGULATOR/INHIBITOR 31-MAY-17 5W0L
TITLE CREBBP BROMODOMAIN IN COMPLEX WITH CPD10 (1-(3-(7-(DIFLUOROMETHYL)-6-
TITLE 2 (1-METHYL-1H-PYRAZOL-4-YL)-3,4-DIHYDROQUINOLIN-1(2H)-YL)-1-
TITLE 3 (TETRAHYDRO-2H-PYRAN-4-YL)-1,4,6,7-TETRAHYDRO-5H-PYRAZOLO[4,3-
TITLE 4 C]PYRIDIN-5-YL)ETHAN-1-ONE)
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CREB-BINDING PROTEIN;
COMPND 3 CHAIN: A, B;
COMPND 4 FRAGMENT: BROMODOMAIN, UNP RESIDUES 1082-1197;
COMPND 5 EC: 2.3.1.48;
COMPND 6 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: CREBBP, CBP;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS CREBBP, BROMODOMAIN, SMALL MOLECULE INHIBITOR, TRANSCRIPTION
KEYWDS 2 REGULATOR-INHIBITOR COMPLEX
EXPDTA X-RAY DIFFRACTION
AUTHOR J.M.MURRAY
REVDAT 2 04-OCT-23 5W0L 1 REMARK
REVDAT 1 07-MAR-18 5W0L 0
JRNL AUTH F.A.ROMERO,J.MURRAY,K.W.LAI,V.TSUI,B.K.ALBRECHT,L.AN,
JRNL AUTH 2 M.H.BERESINI,G.DE LEON BOENIG,S.M.BRONNER,E.W.CHAN,K.X.CHEN,
JRNL AUTH 3 Z.CHEN,E.F.CHOO,K.CLAGG,K.CLARK,T.D.CRAWFORD,P.CYR,
JRNL AUTH 4 D.DE ALMEIDA NAGATA,K.E.GASCOIGNE,J.L.GROGAN,
JRNL AUTH 5 G.HATZIVASSILIOU,W.HUANG,T.L.HUNSAKER,S.KAUFMAN,S.G.KOENIG,
JRNL AUTH 6 R.LI,Y.LI,X.LIANG,J.LIAO,W.LIU,J.LY,J.MAHER,C.MASUI,
JRNL AUTH 7 M.MERCHANT,Y.RAN,A.M.TAYLOR,J.WAI,F.WANG,X.WEI,D.YU,B.Y.ZHU,
JRNL AUTH 8 X.ZHU,S.MAGNUSON
JRNL TITL GNE-781, A HIGHLY ADVANCED POTENT AND SELECTIVE BROMODOMAIN
JRNL TITL 2 INHIBITOR OF CYCLIC ADENOSINE MONOPHOSPHATE RESPONSE ELEMENT
JRNL TITL 3 BINDING PROTEIN, BINDING PROTEIN (CBP).
JRNL REF J. MED. CHEM. V. 60 9162 2017
JRNL REFN ISSN 1520-4804
JRNL PMID 28892380
JRNL DOI 10.1021/ACS.JMEDCHEM.7B00796
REMARK 2
REMARK 2 RESOLUTION. 1.55 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : PHENIX DEV_2747
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) : 1.55
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 28.08
REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.340
REMARK 3 COMPLETENESS FOR RANGE (%) : 98.9
REMARK 3 NUMBER OF REFLECTIONS : 39371
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 R VALUE (WORKING + TEST SET) : 0.194
REMARK 3 R VALUE (WORKING SET) : 0.193
REMARK 3 FREE R VALUE : 0.229
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.280
REMARK 3 FREE R VALUE TEST SET COUNT : 2077
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 28.0879 - 3.8177 0.97 2569 118 0.1810 0.2258
REMARK 3 2 3.8177 - 3.0314 0.97 2455 173 0.1861 0.2089
REMARK 3 3 3.0314 - 2.6485 0.98 2451 135 0.2073 0.2643
REMARK 3 4 2.6485 - 2.4065 0.99 2487 161 0.1980 0.2273
REMARK 3 5 2.4065 - 2.2341 0.99 2505 149 0.1890 0.2240
REMARK 3 6 2.2341 - 2.1024 0.99 2501 101 0.1766 0.1991
REMARK 3 7 2.1024 - 1.9972 1.00 2497 144 0.1805 0.2192
REMARK 3 8 1.9972 - 1.9103 1.00 2487 128 0.1848 0.1787
REMARK 3 9 1.9103 - 1.8367 1.00 2482 158 0.1997 0.2797
REMARK 3 10 1.8367 - 1.7734 1.00 2521 112 0.1870 0.2307
REMARK 3 11 1.7734 - 1.7179 1.00 2475 130 0.2026 0.2784
REMARK 3 12 1.7179 - 1.6688 1.00 2549 103 0.2153 0.2596
REMARK 3 13 1.6688 - 1.6249 0.99 2432 141 0.2132 0.2384
REMARK 3 14 1.6249 - 1.5853 1.00 2473 177 0.2367 0.2451
REMARK 3 15 1.5853 - 1.5492 0.98 2410 147 0.2559 0.3155
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) : 0.170
REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 22.930
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : 16.41
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 23.06
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 : 0.008 2046
REMARK 3 ANGLE : 1.019 2792
REMARK 3 CHIRALITY : 0.058 284
REMARK 3 PLANARITY : 0.008 406
REMARK 3 DIHEDRAL : 18.765 1274
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 1084:1194)
REMARK 3 ORIGIN FOR THE GROUP (A): -9.3086 -7.5788 -33.8200
REMARK 3 T TENSOR
REMARK 3 T11: 0.1391 T22: 0.1118
REMARK 3 T33: 0.1255 T12: -0.0091
REMARK 3 T13: -0.0049 T23: -0.0071
REMARK 3 L TENSOR
REMARK 3 L11: 1.0755 L22: 1.3287
REMARK 3 L33: 1.7811 L12: 0.1110
REMARK 3 L13: -0.1105 L23: -0.7398
REMARK 3 S TENSOR
REMARK 3 S11: -0.0019 S12: -0.0268 S13: -0.0234
REMARK 3 S21: 0.0349 S22: 0.0489 S23: 0.0292
REMARK 3 S31: 0.0027 S32: -0.1292 S33: 0.0000
REMARK 3 TLS GROUP : 2
REMARK 3 SELECTION: CHAIN 'B' AND (RESSEQ 1084:1194)
REMARK 3 ORIGIN FOR THE GROUP (A): -34.1473 -18.0645 -6.6165
REMARK 3 T TENSOR
REMARK 3 T11: 0.1477 T22: 0.1226
REMARK 3 T33: 0.1417 T12: 0.0054
REMARK 3 T13: -0.0106 T23: -0.0107
REMARK 3 L TENSOR
REMARK 3 L11: 0.7910 L22: 1.2983
REMARK 3 L33: 1.9290 L12: -0.0957
REMARK 3 L13: 0.3176 L23: -0.7077
REMARK 3 S TENSOR
REMARK 3 S11: 0.0037 S12: 0.0198 S13: 0.0058
REMARK 3 S21: -0.0534 S22: 0.0595 S23: 0.0654
REMARK 3 S31: 0.0223 S32: -0.1206 S33: 0.0000
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 5W0L COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-JUN-17.
REMARK 100 THE DEPOSITION ID IS D_1000228238.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 27-AUG-14
REMARK 200 TEMPERATURE (KELVIN) : 100
REMARK 200 PH : 6.5
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : ALS
REMARK 200 BEAMLINE : 5.0.2
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 0.979
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : CCD
REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 315
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO
REMARK 200 DATA SCALING SOFTWARE : SCALEPACK
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 39427
REMARK 200 RESOLUTION RANGE HIGH (A) : 1.500
REMARK 200 RESOLUTION RANGE LOW (A) : 28.083
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 99.1
REMARK 200 DATA REDUNDANCY : 3.500
REMARK 200 R MERGE (I) : 0.10300
REMARK 200 R SYM (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 6.9000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.55
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.61
REMARK 200 COMPLETENESS FOR SHELL (%) : 99.8
REMARK 200 DATA REDUNDANCY IN SHELL : 3.50
REMARK 200 R MERGE FOR SHELL (I) : 0.60300
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 <I/SIGMA(I)> 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: PHASER
REMARK 200 STARTING MODEL: PDBID 5I8B
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 36.58
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.94
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 100 MM BIS-TRIS PH 5.5, 200-300 MM
REMARK 280 KSCN, 21-25% PEG 3350, PH 6.5, VAPOR DIFFUSION, TEMPERATURE 277K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X,Y+1/2,-Z
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 17.02750
REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1, 2
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 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 350
REMARK 350 BIOMOLECULE: 2
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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 1050
REMARK 465 HIS A 1051
REMARK 465 HIS A 1052
REMARK 465 HIS A 1053
REMARK 465 HIS A 1054
REMARK 465 HIS A 1055
REMARK 465 HIS A 1056
REMARK 465 GLY A 1057
REMARK 465 SER A 1058
REMARK 465 LEU A 1059
REMARK 465 VAL A 1060
REMARK 465 PRO A 1061
REMARK 465 ARG A 1062
REMARK 465 GLY A 1063
REMARK 465 SER A 1064
REMARK 465 MET A 1065
REMARK 465 ASP A 1066
REMARK 465 TYR A 1067
REMARK 465 LYS A 1068
REMARK 465 ASP A 1069
REMARK 465 ASP A 1070
REMARK 465 ASP A 1071
REMARK 465 ASP A 1072
REMARK 465 LYS A 1073
REMARK 465 GLU A 1074
REMARK 465 ASN A 1075
REMARK 465 LEU A 1076
REMARK 465 TYR A 1077
REMARK 465 PHE A 1078
REMARK 465 GLN A 1079
REMARK 465 GLY A 1080
REMARK 465 SER A 1081
REMARK 465 LYS A 1082
REMARK 465 GLY A 1197
REMARK 465 MET B 1050
REMARK 465 HIS B 1051
REMARK 465 HIS B 1052
REMARK 465 HIS B 1053
REMARK 465 HIS B 1054
REMARK 465 HIS B 1055
REMARK 465 HIS B 1056
REMARK 465 GLY B 1057
REMARK 465 SER B 1058
REMARK 465 LEU B 1059
REMARK 465 VAL B 1060
REMARK 465 PRO B 1061
REMARK 465 ARG B 1062
REMARK 465 GLY B 1063
REMARK 465 SER B 1064
REMARK 465 MET B 1065
REMARK 465 ASP B 1066
REMARK 465 TYR B 1067
REMARK 465 LYS B 1068
REMARK 465 ASP B 1069
REMARK 465 ASP B 1070
REMARK 465 ASP B 1071
REMARK 465 ASP B 1072
REMARK 465 LYS B 1073
REMARK 465 GLU B 1074
REMARK 465 ASN B 1075
REMARK 465 LEU B 1076
REMARK 465 TYR B 1077
REMARK 465 PHE B 1078
REMARK 465 GLN B 1079
REMARK 465 GLY B 1080
REMARK 465 SER B 1081
REMARK 465 LYS B 1082
REMARK 465 GLY B 1197
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 A1083 CG CD CE NZ
REMARK 470 ILE A1084 CG1 CG2 CD1
REMARK 470 SER A1195 OG
REMARK 470 LYS B1083 CG CD CE NZ
REMARK 470 ILE B1084 CG1 CG2 CD1
REMARK 470 SER B1195 OG
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 B1420 DISTANCE = 5.96 ANGSTROMS
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: binding site for residue 9UD A 1201
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: binding site for residue 9UD B 1201
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 5W0I RELATED DB: PDB
DBREF 5W0L A 1082 1197 UNP Q92793 CBP_HUMAN 1082 1197
DBREF 5W0L B 1082 1197 UNP Q92793 CBP_HUMAN 1082 1197
SEQADV 5W0L MET A 1050 UNP Q92793 INITIATING METHIONINE
SEQADV 5W0L HIS A 1051 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L HIS A 1052 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L HIS A 1053 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L HIS A 1054 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L HIS A 1055 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L HIS A 1056 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L GLY A 1057 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L SER A 1058 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L LEU A 1059 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L VAL A 1060 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L PRO A 1061 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L ARG A 1062 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L GLY A 1063 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L SER A 1064 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L MET A 1065 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L ASP A 1066 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L TYR A 1067 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L LYS A 1068 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L ASP A 1069 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L ASP A 1070 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L ASP A 1071 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L ASP A 1072 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L LYS A 1073 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L GLU A 1074 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L ASN A 1075 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L LEU A 1076 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L TYR A 1077 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L PHE A 1078 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L GLN A 1079 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L GLY A 1080 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L SER A 1081 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L MET B 1050 UNP Q92793 INITIATING METHIONINE
SEQADV 5W0L HIS B 1051 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L HIS B 1052 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L HIS B 1053 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L HIS B 1054 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L HIS B 1055 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L HIS B 1056 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L GLY B 1057 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L SER B 1058 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L LEU B 1059 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L VAL B 1060 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L PRO B 1061 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L ARG B 1062 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L GLY B 1063 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L SER B 1064 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L MET B 1065 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L ASP B 1066 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L TYR B 1067 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L LYS B 1068 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L ASP B 1069 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L ASP B 1070 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L ASP B 1071 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L ASP B 1072 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L LYS B 1073 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L GLU B 1074 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L ASN B 1075 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L LEU B 1076 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L TYR B 1077 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L PHE B 1078 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L GLN B 1079 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L GLY B 1080 UNP Q92793 EXPRESSION TAG
SEQADV 5W0L SER B 1081 UNP Q92793 EXPRESSION TAG
SEQRES 1 A 148 MET HIS HIS HIS HIS HIS HIS GLY SER LEU VAL PRO ARG
SEQRES 2 A 148 GLY SER MET ASP TYR LYS ASP ASP ASP ASP LYS GLU ASN
SEQRES 3 A 148 LEU TYR PHE GLN GLY SER LYS LYS ILE PHE LYS PRO GLU
SEQRES 4 A 148 GLU LEU ARG GLN ALA LEU MET PRO THR LEU GLU ALA LEU
SEQRES 5 A 148 TYR ARG GLN ASP PRO GLU SER LEU PRO PHE ARG GLN PRO
SEQRES 6 A 148 VAL ASP PRO GLN LEU LEU GLY ILE PRO ASP TYR PHE ASP
SEQRES 7 A 148 ILE VAL LYS ASN PRO MET ASP LEU SER THR ILE LYS ARG
SEQRES 8 A 148 LYS LEU ASP THR GLY GLN TYR GLN GLU PRO TRP GLN TYR
SEQRES 9 A 148 VAL ASP ASP VAL TRP LEU MET PHE ASN ASN ALA TRP LEU
SEQRES 10 A 148 TYR ASN ARG LYS THR SER ARG VAL TYR LYS PHE CYS SER
SEQRES 11 A 148 LYS LEU ALA GLU VAL PHE GLU GLN GLU ILE ASP PRO VAL
SEQRES 12 A 148 MET GLN SER LEU GLY
SEQRES 1 B 148 MET HIS HIS HIS HIS HIS HIS GLY SER LEU VAL PRO ARG
SEQRES 2 B 148 GLY SER MET ASP TYR LYS ASP ASP ASP ASP LYS GLU ASN
SEQRES 3 B 148 LEU TYR PHE GLN GLY SER LYS LYS ILE PHE LYS PRO GLU
SEQRES 4 B 148 GLU LEU ARG GLN ALA LEU MET PRO THR LEU GLU ALA LEU
SEQRES 5 B 148 TYR ARG GLN ASP PRO GLU SER LEU PRO PHE ARG GLN PRO
SEQRES 6 B 148 VAL ASP PRO GLN LEU LEU GLY ILE PRO ASP TYR PHE ASP
SEQRES 7 B 148 ILE VAL LYS ASN PRO MET ASP LEU SER THR ILE LYS ARG
SEQRES 8 B 148 LYS LEU ASP THR GLY GLN TYR GLN GLU PRO TRP GLN TYR
SEQRES 9 B 148 VAL ASP ASP VAL TRP LEU MET PHE ASN ASN ALA TRP LEU
SEQRES 10 B 148 TYR ASN ARG LYS THR SER ARG VAL TYR LYS PHE CYS SER
SEQRES 11 B 148 LYS LEU ALA GLU VAL PHE GLU GLN GLU ILE ASP PRO VAL
SEQRES 12 B 148 MET GLN SER LEU GLY
HET 9UD A1201 37
HET 9UD B1201 37
HETNAM 9UD 1-{3-[7-(DIFLUOROMETHYL)-6-(1-METHYL-1H-PYRAZOL-4-YL)-
HETNAM 2 9UD 3,4-DIHYDROQUINOLIN-1(2H)-YL]-1-(OXAN-4-YL)-1,4,6,7-
HETNAM 3 9UD TETRAHYDRO-5H-PYRAZOLO[4,3-C]PYRIDIN-5-YL}ETHAN-1-ONE
FORMUL 3 9UD 2(C27 H32 F2 N6 O2)
FORMUL 5 HOH *243(H2 O)
HELIX 1 AA1 LYS A 1086 ARG A 1103 1 18
HELIX 2 AA2 SER A 1108 ARG A 1112 5 5
HELIX 3 AA3 ASP A 1116 GLY A 1121 1 6
HELIX 4 AA4 ASP A 1124 VAL A 1129 1 6
HELIX 5 AA5 ASP A 1134 THR A 1144 1 11
HELIX 6 AA6 GLU A 1149 ASN A 1168 1 20
HELIX 7 AA7 SER A 1172 LEU A 1196 1 25
HELIX 8 AA8 LYS B 1086 ARG B 1103 1 18
HELIX 9 AA9 SER B 1108 ARG B 1112 5 5
HELIX 10 AB1 ASP B 1116 GLY B 1121 1 6
HELIX 11 AB2 ASP B 1124 VAL B 1129 1 6
HELIX 12 AB3 ASP B 1134 THR B 1144 1 11
HELIX 13 AB4 GLU B 1149 ASN B 1168 1 20
HELIX 14 AB5 SER B 1172 LEU B 1196 1 25
CISPEP 1 ASP A 1105 PRO A 1106 0 7.34
CISPEP 2 ASP B 1105 PRO B 1106 0 10.34
SITE 1 AC1 7 LEU A1109 PRO A1110 ASN A1168 ARG A1173
SITE 2 AC1 7 VAL A1174 HOH A1311 HOH A1361
SITE 1 AC2 8 LEU B1109 PRO B1110 ASN B1168 ARG B1173
SITE 2 AC2 8 VAL B1174 HOH B1307 HOH B1362 HOH B1366
CRYST1 49.648 34.055 80.887 90.00 90.01 90.00 P 1 21 1 4
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 0.020142 0.000000 0.000005 0.00000
SCALE2 0.000000 0.029364 0.000000 0.00000
SCALE3 0.000000 0.000000 0.012363 0.00000
(ATOM LINES ARE NOT SHOWN.)
END
