Structure of PDB 8p9i Chain A Binding Site BS01

Receptor Information
>8p9i 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]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELP
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)		W81 P82 F83 V87 L92 N140
Binding residue
(residue number reindexed from 1)		W40 P41 F42 V46 L51 N99
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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