Structure of PDB 7mr7 Chain B Binding Site BS01

Receptor Information
>7mr7 Chain B (length=125) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPTE
Ligand information
Ligand IDZN1
InChIInChI=1S/C64H82ClF2N15O11S2/c1-39-37-70-61(78-56(39)72-46-11-14-51(65)54(36-46)81-95(89,90)64(6,7)8)76-44-10-13-50(53(67)35-44)60(86)75-43-17-23-82(24-18-43)55(83)19-25-91-27-29-93-30-28-92-26-22-69-58(84)41-31-47(33-48(32-41)80-94(87,88)63(3,4)5)73-57-40(2)38-71-62(79-57)77-45-9-12-49(52(66)34-45)59(85)74-42-15-20-68-21-16-42/h9-14,31-38,42-43,68,80-81H,15-30H2,1-8H3,(H,69,84)(H,74,85)(H,75,86)(H2,70,72,76,78)(H2,71,73,77,79)
InChIKeyDPQKUYBPPCXREN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(c(c3)F)C(=O)NC4CCN(CC4)C(=O)CCOCCOCCOCCNC(=O)c5cc(cc(c5)NS(=O)(=O)C(C)(C)C)Nc6c(cnc(n6)Nc7ccc(c(c7)F)C(=O)NC8CCNCC8)C
ACDLabs 12.01CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc1nc(ncc1C)Nc1ccc(c(F)c1)C(=O)NC1CCN(CC1)C(=O)CCOCCOCCOCCNC(=O)c1cc(Nc2nc(Nc3ccc(C(=O)NC4CCNCC4)c(F)c3)ncc2C)cc(NS(=O)(=O)C(C)(C)C)c1
CACTVS 3.385Cc1cnc(Nc2ccc(c(F)c2)C(=O)NC3CCN(CC3)C(=O)CCOCCOCCOCCNC(=O)c4cc(Nc5nc(Nc6ccc(c(F)c6)C(=O)NC7CCNCC7)ncc5C)cc(N[S](=O)(=O)C(C)(C)C)c4)nc1Nc8ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c8
FormulaC64 H82 Cl F2 N15 O11 S2
Name4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide
ChEMBLCHEMBL5188470
DrugBank
ZINC
PDB chain7mr7 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7mr7 Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 V87 D88 K91 L92 N93 L94 N140
Binding residue
(residue number reindexed from 1)		W39 P40 F41 V45 D46 K49 L50 N51 L52 N98
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7mr7, PDBe:7mr7, PDBj:7mr7
PDBsum7mr7
PubMed35867655
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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