Structure of PDB 8p9k Chain A Binding Site BS01

Receptor Information
>8p9k 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 IDX9U
InChIInChI=1S/C27H22N4O2/c1-31-16-22(21-13-14-29-25(21)27(31)33)18-7-9-19(10-8-18)26(32)30-24-15-20(11-12-23(24)28)17-5-3-2-4-6-17/h2-16,29H,28H2,1H3,(H,30,32)
InChIKeyNLKGGBIIVLDZQX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C=C(c2cc[nH]c2C1=O)c3ccc(cc3)C(=O)Nc4cc(ccc4N)c5ccccc5
CACTVS 3.385CN1C=C(c2ccc(cc2)C(=O)Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O
FormulaC27 H22 N4 O2
Name~{N}-(2-azanyl-5-phenyl-phenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain8p9k Chain A Residue 202 [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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PDB8p9k Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB503
Resolution1.25 Å
Binding residue
(original residue number in PDB)		W81 P82 V87 L92 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 V46 L51 N99 I105
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8p9k, PDBe:8p9k, PDBj:8p9k
PDBsum8p9k
PubMed38291964
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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