HEADER TRANSCRIPTION REGULATOR/INHIBITOR 29-MAY-17 5VZS
TITLE BRD4-BD1 IN COMPLEX WITH CPD19 (3-(7-(DIFLUOROMETHYL)-6-(1-METHYL-1H-
TITLE 2 PYRAZOL-4-YL)-3,4-DIHYDROQUINOLIN-1(2H)-YL)-N-METHYL-1-(TETRAHYDRO-
TITLE 3 2H-PYRAN-4-YL)-1,4,6,7-TETRAHYDRO-5H-PYRAZOLO[4,3-C]PYRIDINE-5-
TITLE 4 CARBOXAMIDE)
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: BROMODOMAIN-CONTAINING PROTEIN 4;
COMPND 3 CHAIN: A, B;
COMPND 4 FRAGMENT: BRD4 BROMODOMAIN-1, UNP RESIDUES 42-168;
COMPND 5 SYNONYM: PROTEIN HUNK1;
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: BRD4, HUNK1;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS BRD4, BROMODOMAIN, SMALL MOLECULE INHIBITOR, TRANSCRIPTION REGULATOR-
KEYWDS 2 INHIBITOR COMPLEX
EXPDTA X-RAY DIFFRACTION
AUTHOR J.M.MURRAY
REVDAT 2 04-OCT-23 5VZS 1 REMARK
REVDAT 1 30-MAY-18 5VZS 0
JRNL AUTH J.M.MURRAY
JRNL TITL GNE-781, A HIGHLY ADVANCED POTENT AND SELECTIVE BROMODOMAIN
JRNL TITL 2 INHIBITOR OF CBP/P300
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. 1.71 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) : 1.71
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 29.23
REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.970
REMARK 3 COMPLETENESS FOR RANGE (%) : 95.2
REMARK 3 NUMBER OF REFLECTIONS : 28201
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) : 0.192
REMARK 3 FREE R VALUE : 0.226
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.060
REMARK 3 FREE R VALUE TEST SET COUNT : 1427
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 29.2315 - 3.6753 0.97 2717 154 0.1488 0.1822
REMARK 3 2 3.6753 - 2.9180 0.98 2742 176 0.1779 0.2175
REMARK 3 3 2.9180 - 2.5494 0.98 2755 129 0.2076 0.2399
REMARK 3 4 2.5494 - 2.3164 0.98 2729 154 0.2112 0.2425
REMARK 3 5 2.3164 - 2.1504 0.97 2767 114 0.2024 0.2389
REMARK 3 6 2.1504 - 2.0237 0.96 2746 138 0.2064 0.2590
REMARK 3 7 2.0237 - 1.9224 0.97 2681 164 0.2365 0.2706
REMARK 3 8 1.9224 - 1.8387 0.95 2672 149 0.2665 0.3172
REMARK 3 9 1.8387 - 1.7679 0.93 2602 129 0.2976 0.3429
REMARK 3 10 1.7679 - 1.7069 0.83 2363 120 0.3313 0.3645
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) : 0.250
REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 30.350
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : 24.97
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 33.16
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 : 0.007 2284
REMARK 3 ANGLE : 0.922 3114
REMARK 3 CHIRALITY : 0.048 321
REMARK 3 PLANARITY : 0.006 399
REMARK 3 DIHEDRAL : 12.755 1363
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : 1
REMARK 3 TLS GROUP : 1
REMARK 3 SELECTION: ALL
REMARK 3 ORIGIN FOR THE GROUP (A): -1.5890 3.5262 31.0582
REMARK 3 T TENSOR
REMARK 3 T11: 0.2028 T22: 0.2078
REMARK 3 T33: 0.2173 T12: -0.0068
REMARK 3 T13: -0.0170 T23: 0.0230
REMARK 3 L TENSOR
REMARK 3 L11: 0.7687 L22: 0.7252
REMARK 3 L33: 2.0186 L12: -0.6988
REMARK 3 L13: -0.9369 L23: 1.2064
REMARK 3 S TENSOR
REMARK 3 S11: -0.0407 S12: 0.0869 S13: -0.0365
REMARK 3 S21: 0.0092 S22: -0.0796 S23: 0.0285
REMARK 3 S31: 0.0440 S32: -0.1869 S33: 0.0001
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 5VZS 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_1000228204.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 30-NOV-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 : SSRF
REMARK 200 BEAMLINE : BL17B1
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 : HKL-2000
REMARK 200 DATA SCALING SOFTWARE : AIMLESS
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 28278
REMARK 200 RESOLUTION RANGE HIGH (A) : 1.700
REMARK 200 RESOLUTION RANGE LOW (A) : 29.227
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 96.1
REMARK 200 DATA REDUNDANCY : 3.500
REMARK 200 R MERGE (I) : NULL
REMARK 200 R SYM (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 15.9000
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) : 1.76
REMARK 200 COMPLETENESS FOR SHELL (%) : 89.9
REMARK 200 DATA REDUNDANCY IN SHELL : 3.10
REMARK 200 R MERGE FOR SHELL (I) : NULL
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR SHELL : 3.500
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MIR
REMARK 200 SOFTWARE USED: PHASER
REMARK 200 STARTING MODEL: PDBID 5KU3
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 34.55
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.88
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 20% PEG 3350, 0.2 M SODIUM FORMATE,
REMARK 280 VAPOR DIFFUSION, TEMPERATURE 277K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,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
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 12
REMARK 465 HIS A 13
REMARK 465 HIS A 14
REMARK 465 HIS A 15
REMARK 465 HIS A 16
REMARK 465 HIS A 17
REMARK 465 HIS A 18
REMARK 465 GLY A 19
REMARK 465 SER A 20
REMARK 465 LEU A 21
REMARK 465 VAL A 22
REMARK 465 PRO A 23
REMARK 465 ARG A 24
REMARK 465 GLY A 25
REMARK 465 SER A 26
REMARK 465 MET A 27
REMARK 465 ASP A 28
REMARK 465 TYR A 29
REMARK 465 LYS A 30
REMARK 465 ASP A 31
REMARK 465 ASP A 32
REMARK 465 ASP A 33
REMARK 465 ASP A 34
REMARK 465 LYS A 35
REMARK 465 GLU A 36
REMARK 465 ASN A 37
REMARK 465 LEU A 38
REMARK 465 TYR A 39
REMARK 465 PHE A 40
REMARK 465 GLN A 41
REMARK 465 MET B 12
REMARK 465 HIS B 13
REMARK 465 HIS B 14
REMARK 465 HIS B 15
REMARK 465 HIS B 16
REMARK 465 HIS B 17
REMARK 465 HIS B 18
REMARK 465 GLY B 19
REMARK 465 SER B 20
REMARK 465 LEU B 21
REMARK 465 VAL B 22
REMARK 465 PRO B 23
REMARK 465 ARG B 24
REMARK 465 GLY B 25
REMARK 465 SER B 26
REMARK 465 MET B 27
REMARK 465 ASP B 28
REMARK 465 TYR B 29
REMARK 465 LYS B 30
REMARK 465 ASP B 31
REMARK 465 ASP B 32
REMARK 465 ASP B 33
REMARK 465 ASP B 34
REMARK 465 LYS B 35
REMARK 465 GLU B 36
REMARK 465 ASN B 37
REMARK 465 LEU B 38
REMARK 465 TYR B 39
REMARK 465 PHE B 40
REMARK 465 GLN B 41
REMARK 480
REMARK 480 ZERO OCCUPANCY ATOM
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
REMARK 480 M RES C SSEQI ATOMS
REMARK 480 GLN A 59 CD
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 B 363 O HOH B 384 2.11
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 357 DISTANCE = 6.56 ANGSTROMS
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 201
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: binding site for residue 9U4 A 202
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO B 201
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO B 202
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC5
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: binding site for residue 9U4 B 203
DBREF 5VZS A 42 168 UNP O60885 BRD4_HUMAN 42 168
DBREF 5VZS B 42 168 UNP O60885 BRD4_HUMAN 42 168
SEQADV 5VZS MET A 12 UNP O60885 INITIATING METHIONINE
SEQADV 5VZS HIS A 13 UNP O60885 EXPRESSION TAG
SEQADV 5VZS HIS A 14 UNP O60885 EXPRESSION TAG
SEQADV 5VZS HIS A 15 UNP O60885 EXPRESSION TAG
SEQADV 5VZS HIS A 16 UNP O60885 EXPRESSION TAG
SEQADV 5VZS HIS A 17 UNP O60885 EXPRESSION TAG
SEQADV 5VZS HIS A 18 UNP O60885 EXPRESSION TAG
SEQADV 5VZS GLY A 19 UNP O60885 EXPRESSION TAG
SEQADV 5VZS SER A 20 UNP O60885 EXPRESSION TAG
SEQADV 5VZS LEU A 21 UNP O60885 EXPRESSION TAG
SEQADV 5VZS VAL A 22 UNP O60885 EXPRESSION TAG
SEQADV 5VZS PRO A 23 UNP O60885 EXPRESSION TAG
SEQADV 5VZS ARG A 24 UNP O60885 EXPRESSION TAG
SEQADV 5VZS GLY A 25 UNP O60885 EXPRESSION TAG
SEQADV 5VZS SER A 26 UNP O60885 EXPRESSION TAG
SEQADV 5VZS MET A 27 UNP O60885 EXPRESSION TAG
SEQADV 5VZS ASP A 28 UNP O60885 EXPRESSION TAG
SEQADV 5VZS TYR A 29 UNP O60885 EXPRESSION TAG
SEQADV 5VZS LYS A 30 UNP O60885 EXPRESSION TAG
SEQADV 5VZS ASP A 31 UNP O60885 EXPRESSION TAG
SEQADV 5VZS ASP A 32 UNP O60885 EXPRESSION TAG
SEQADV 5VZS ASP A 33 UNP O60885 EXPRESSION TAG
SEQADV 5VZS ASP A 34 UNP O60885 EXPRESSION TAG
SEQADV 5VZS LYS A 35 UNP O60885 EXPRESSION TAG
SEQADV 5VZS GLU A 36 UNP O60885 EXPRESSION TAG
SEQADV 5VZS ASN A 37 UNP O60885 EXPRESSION TAG
SEQADV 5VZS LEU A 38 UNP O60885 EXPRESSION TAG
SEQADV 5VZS TYR A 39 UNP O60885 EXPRESSION TAG
SEQADV 5VZS PHE A 40 UNP O60885 EXPRESSION TAG
SEQADV 5VZS GLN A 41 UNP O60885 EXPRESSION TAG
SEQADV 5VZS MET B 12 UNP O60885 INITIATING METHIONINE
SEQADV 5VZS HIS B 13 UNP O60885 EXPRESSION TAG
SEQADV 5VZS HIS B 14 UNP O60885 EXPRESSION TAG
SEQADV 5VZS HIS B 15 UNP O60885 EXPRESSION TAG
SEQADV 5VZS HIS B 16 UNP O60885 EXPRESSION TAG
SEQADV 5VZS HIS B 17 UNP O60885 EXPRESSION TAG
SEQADV 5VZS HIS B 18 UNP O60885 EXPRESSION TAG
SEQADV 5VZS GLY B 19 UNP O60885 EXPRESSION TAG
SEQADV 5VZS SER B 20 UNP O60885 EXPRESSION TAG
SEQADV 5VZS LEU B 21 UNP O60885 EXPRESSION TAG
SEQADV 5VZS VAL B 22 UNP O60885 EXPRESSION TAG
SEQADV 5VZS PRO B 23 UNP O60885 EXPRESSION TAG
SEQADV 5VZS ARG B 24 UNP O60885 EXPRESSION TAG
SEQADV 5VZS GLY B 25 UNP O60885 EXPRESSION TAG
SEQADV 5VZS SER B 26 UNP O60885 EXPRESSION TAG
SEQADV 5VZS MET B 27 UNP O60885 EXPRESSION TAG
SEQADV 5VZS ASP B 28 UNP O60885 EXPRESSION TAG
SEQADV 5VZS TYR B 29 UNP O60885 EXPRESSION TAG
SEQADV 5VZS LYS B 30 UNP O60885 EXPRESSION TAG
SEQADV 5VZS ASP B 31 UNP O60885 EXPRESSION TAG
SEQADV 5VZS ASP B 32 UNP O60885 EXPRESSION TAG
SEQADV 5VZS ASP B 33 UNP O60885 EXPRESSION TAG
SEQADV 5VZS ASP B 34 UNP O60885 EXPRESSION TAG
SEQADV 5VZS LYS B 35 UNP O60885 EXPRESSION TAG
SEQADV 5VZS GLU B 36 UNP O60885 EXPRESSION TAG
SEQADV 5VZS ASN B 37 UNP O60885 EXPRESSION TAG
SEQADV 5VZS LEU B 38 UNP O60885 EXPRESSION TAG
SEQADV 5VZS TYR B 39 UNP O60885 EXPRESSION TAG
SEQADV 5VZS PHE B 40 UNP O60885 EXPRESSION TAG
SEQADV 5VZS GLN B 41 UNP O60885 EXPRESSION TAG
SEQRES 1 A 157 MET HIS HIS HIS HIS HIS HIS GLY SER LEU VAL PRO ARG
SEQRES 2 A 157 GLY SER MET ASP TYR LYS ASP ASP ASP ASP LYS GLU ASN
SEQRES 3 A 157 LEU TYR PHE GLN SER THR ASN PRO PRO PRO PRO GLU THR
SEQRES 4 A 157 SER ASN PRO ASN LYS PRO LYS ARG GLN THR ASN GLN LEU
SEQRES 5 A 157 GLN TYR LEU LEU ARG VAL VAL LEU LYS THR LEU TRP LYS
SEQRES 6 A 157 HIS GLN PHE ALA TRP PRO PHE GLN GLN PRO VAL ASP ALA
SEQRES 7 A 157 VAL LYS LEU ASN LEU PRO ASP TYR TYR LYS ILE ILE LYS
SEQRES 8 A 157 THR PRO MET ASP MET GLY THR ILE LYS LYS ARG LEU GLU
SEQRES 9 A 157 ASN ASN TYR TYR TRP ASN ALA GLN GLU CYS ILE GLN ASP
SEQRES 10 A 157 PHE ASN THR MET PHE THR ASN CYS TYR ILE TYR ASN LYS
SEQRES 11 A 157 PRO GLY ASP ASP ILE VAL LEU MET ALA GLU ALA LEU GLU
SEQRES 12 A 157 LYS LEU PHE LEU GLN LYS ILE ASN GLU LEU PRO THR GLU
SEQRES 13 A 157 GLU
SEQRES 1 B 157 MET HIS HIS HIS HIS HIS HIS GLY SER LEU VAL PRO ARG
SEQRES 2 B 157 GLY SER MET ASP TYR LYS ASP ASP ASP ASP LYS GLU ASN
SEQRES 3 B 157 LEU TYR PHE GLN SER THR ASN PRO PRO PRO PRO GLU THR
SEQRES 4 B 157 SER ASN PRO ASN LYS PRO LYS ARG GLN THR ASN GLN LEU
SEQRES 5 B 157 GLN TYR LEU LEU ARG VAL VAL LEU LYS THR LEU TRP LYS
SEQRES 6 B 157 HIS GLN PHE ALA TRP PRO PHE GLN GLN PRO VAL ASP ALA
SEQRES 7 B 157 VAL LYS LEU ASN LEU PRO ASP TYR TYR LYS ILE ILE LYS
SEQRES 8 B 157 THR PRO MET ASP MET GLY THR ILE LYS LYS ARG LEU GLU
SEQRES 9 B 157 ASN ASN TYR TYR TRP ASN ALA GLN GLU CYS ILE GLN ASP
SEQRES 10 B 157 PHE ASN THR MET PHE THR ASN CYS TYR ILE TYR ASN LYS
SEQRES 11 B 157 PRO GLY ASP ASP ILE VAL LEU MET ALA GLU ALA LEU GLU
SEQRES 12 B 157 LYS LEU PHE LEU GLN LYS ILE ASN GLU LEU PRO THR GLU
SEQRES 13 B 157 GLU
HET EDO A 201 4
HET 9U4 A 202 38
HET EDO B 201 4
HET EDO B 202 4
HET 9U4 B 203 38
HETNAM EDO 1,2-ETHANEDIOL
HETNAM 9U4 3-[7-(DIFLUOROMETHYL)-6-(1-METHYL-1H-PYRAZOL-4-YL)-3,4-
HETNAM 2 9U4 DIHYDROQUINOLIN-1(2H)-YL]-N-METHYL-1-(OXAN-4-YL)-1,4,
HETNAM 3 9U4 6,7-TETRAHYDRO-5H-PYRAZOLO[4,3-C]PYRIDINE-5-
HETNAM 4 9U4 CARBOXAMIDE
HETSYN EDO ETHYLENE GLYCOL
FORMUL 3 EDO 3(C2 H6 O2)
FORMUL 4 9U4 2(C27 H33 F2 N7 O2)
FORMUL 8 HOH *142(H2 O)
HELIX 1 AA1 THR A 60 VAL A 69 1 10
HELIX 2 AA2 VAL A 69 LYS A 76 1 8
HELIX 3 AA3 ALA A 80 GLN A 84 5 5
HELIX 4 AA4 ASP A 88 ASN A 93 1 6
HELIX 5 AA5 ASP A 96 ILE A 101 1 6
HELIX 6 AA6 ASP A 106 ASN A 116 1 11
HELIX 7 AA7 ASN A 121 ASN A 140 1 20
HELIX 8 AA8 ASP A 144 ASN A 162 1 19
HELIX 9 AA9 THR B 60 VAL B 69 1 10
HELIX 10 AB1 VAL B 69 LYS B 76 1 8
HELIX 11 AB2 HIS B 77 GLN B 84 5 8
HELIX 12 AB3 ASP B 88 ASN B 93 1 6
HELIX 13 AB4 ASP B 96 ILE B 101 1 6
HELIX 14 AB5 ASP B 106 ASN B 116 1 11
HELIX 15 AB6 ASN B 121 ASN B 140 1 20
HELIX 16 AB7 ASP B 144 ASN B 162 1 19
SITE 1 AC1 5 ILE A 100 ILE A 101 LYS A 102 THR A 103
SITE 2 AC1 5 ASN A 135
SITE 1 AC2 10 TRP A 81 PHE A 83 LEU A 92 LEU A 94
SITE 2 AC2 10 TYR A 139 ASN A 140 HOH A 304 HOH A 326
SITE 3 AC2 10 GLN B 78 9U4 B 203
SITE 1 AC3 5 ILE B 100 ILE B 101 LYS B 102 THR B 103
SITE 2 AC3 5 ASN B 135
SITE 1 AC4 4 TRP B 75 LYS B 76 HIS B 77 GLN B 84
SITE 1 AC5 9 9U4 A 202 GLN B 78 TRP B 81 PRO B 82
SITE 2 AC5 9 PHE B 83 ASN B 140 MET B 149 HOH B 307
SITE 3 AC5 9 HOH B 330
CRYST1 29.986 41.878 59.895 102.08 106.79 89.36 P 1 2
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 0.033349 -0.000374 0.010219 0.00000
SCALE2 0.000000 0.023880 0.005263 0.00000
SCALE3 0.000000 0.000000 0.017857 0.00000
(ATOM LINES ARE NOT SHOWN.)
END