Structure of PDB 5oww Chain A Binding Site BS02

Receptor Information
>5oww Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand IDB0Q
InChIInChI=1S/C18H16N6O/c1-23-16-11-14(7-8-15(16)21-22-23)20-18(25)17-19-9-10-24(17)12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,20,25)
InChIKeyKXKQPHQDIFTLEB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1nnc2ccc(NC(=O)c3nccn3Cc4ccccc4)cc12
OpenEye OEToolkits 2.0.6Cn1c2cc(ccc2nn1)NC(=O)c3nccn3Cc4ccccc4
FormulaC18 H16 N6 O
Name~{N}-(3-methylbenzotriazol-5-yl)-1-(phenylmethyl)imidazole-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5oww Chain C 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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PDB5oww Chemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple).
Resolution1.5 Å
Binding residue
(original residue number in PDB)		D145 M149
Binding residue
(residue number reindexed from 1)		D104 M108
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5oww, PDBe:5oww, PDBj:5oww
PDBsum5oww
PubMed29532017
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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