Structure of PDB 8p9i Chain B Binding Site BS01

Receptor Information
>8p9i 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]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand IDX8T
InChIInChI=1S/C21H18N4O2/c1-25-12-16(15-10-11-23-19(15)21(25)27)13-6-8-14(9-7-13)20(26)24-18-5-3-2-4-17(18)22/h2-12,23H,22H2,1H3,(H,24,26)
InChIKeyJFWMIWHTKGVVSC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C=C(c2ccc(cc2)C(=O)Nc3ccccc3N)c4cc[nH]c4C1=O
OpenEye OEToolkits 2.0.7CN1C=C(c2cc[nH]c2C1=O)c3ccc(cc3)C(=O)Nc4ccccc4N
FormulaC21 H18 N4 O2
Name~{N}-(2-aminophenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain8p9i 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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PDB8p9i Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB462
Resolution1.23 Å
Binding residue
(original residue number in PDB)		K57 Q59 N117
Binding residue
(residue number reindexed from 1)		K16 Q18 N76
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8p9i, PDBe:8p9i, PDBj:8p9i
PDBsum8p9i
PubMed38291964
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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