Structure of PDB 4whw Chain A Binding Site BS01

Receptor Information
>4whw Chain A (length=124) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand ID3OT
InChIInChI=1S/C29H31N3O3/c1-34-28-21-23(8-5-9-27(28)33)24-11-12-26-25(20-24)30-29(13-10-22-6-3-2-4-7-22)32(26)15-14-31-16-18-35-19-17-31/h2-9,11-12,20-21H,10,13-19H2,1H3
InChIKeyZSTNBLSPAMZIQD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC1=CC(=CC=CC1=O)c2ccc3n(CCN4CCOCC4)c(CCc5ccccc5)nc3c2
ACDLabs 12.01O=C1C=CC=C(C=C1OC)c2cc3nc(n(c3cc2)CCN4CCOCC4)CCc5ccccc5
OpenEye OEToolkits 1.9.2COC1=CC(=CC=CC1=O)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccccc5
FormulaC29 H31 N3 O3
Name2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one
ChEMBLCHEMBL4103593
DrugBank
ZINCZINC000263621360
PDB chain4whw Chain A Residue 201 [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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PDB4whw Direct photocapture of bromodomains using tropolone chemical probes
Resolution1.345 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 V87 L92 L94 N140 I146
Binding residue
(residue number reindexed from 1)		W39 P40 F41 V45 L50 L52 N98 I104
Annotation score1
Binding affinityBindingDB: IC50=350nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4whw, PDBe:4whw, PDBj:4whw
PDBsum4whw
PubMed
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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