Structure of PDB 8p9f Chain A Binding Site BS01

Receptor Information
>8p9f Chain A (length=125) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand IDX9O
InChIInChI=1S/C20H21N5O2/c1-12-10-18(16(22)11-19(12)26)25-24-14-8-6-13(7-9-14)20(27)23-17-5-3-2-4-15(17)21/h2-11,24-26H,21-22H2,1H3,(H,23,27)
InChIKeyDDVSAMWBZOAVGX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1O)N)NNc2ccc(cc2)C(=O)Nc3ccccc3N
CACTVS 3.385Cc1cc(NNc2ccc(cc2)C(=O)Nc3ccccc3N)c(N)cc1O
FormulaC20 H21 N5 O2
Name~{N}-(2-aminophenyl)-4-[2-(2-azanyl-5-methyl-4-oxidanyl-phenyl)hydrazinyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain8p9f 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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PDB8p9f Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB161
Resolution1.3 Å
Binding residue
(original residue number in PDB)		W81 P82 V87 L92 N140
Binding residue
(residue number reindexed from 1)		W40 P41 V46 L51 N99
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8p9f, PDBe:8p9f, PDBj:8p9f
PDBsum8p9f
PubMed38291964
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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