Structure of PDB 8b98 Chain A Binding Site BS01

Receptor Information

>8b98 Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

Ligand ID

Q2F

InChI

InChI=1S/C26H34FN5O6S/c1-2-31-16-28-24-23(31)25(33)30-26(34)32(24)15-18-5-3-17(4-6-18)14-29-39(35,36)20-7-8-22(21(27)13-20)38-19-9-11-37-12-10-19/h7-8,13,16-19,29H,2-6,9-12,14-15H2,1H3,(H,30,33,34)/t17-,18-

InChIKey

VVDLGKLWWYITRX-IYARVYRRSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCn1cnc2N(C[C@@H]3CC[C@H](CC3)CN[S](=O)(=O)c4ccc(OC5CCOCC5)c(F)c4)C(=O)NC(=O)c12
OpenEye OEToolkits 3.1.0.0	CCn1cnc2c1C(=O)NC(=O)N2CC3CCC(CC3)CNS(=O)(=O)c4ccc(c(c4)F)OC5CCOCC5
CACTVS 3.385	CCn1cnc2N(C[CH]3CC[CH](CC3)CN[S](=O)(=O)c4ccc(OC5CCOCC5)c(F)c4)C(=O)NC(=O)c12

Formula

C26 H34 F N5 O6 S

Name

~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]cyclohexyl]methyl]-3-fluoranyl-4-(oxan-4-yloxy)benzenesulfonamide

ChEMBL

DrugBank

ZINC

PDB chain

8b98 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8b98 Crystal structure of the human BRD4-BD1 bromodomain in complex with the inhibitor CRCM5464
Resolution	1.495 Å
Binding residue (original residue number in PDB)	F79 W81 P82 F83 L92 L94 N140 D145 I146 M149
Binding residue (residue number reindexed from 1)	F38 W40 P41 F42 L51 L53 N99 D104 I105 M108
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:8b98, PDBe:8b98, PDBj:8b98
PDBsum	8b98
PubMed
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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