Structure of PDB 5oww Chain C Binding Site BS01

Receptor Information
>5oww Chain C (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)		W81 P82 V87 L92 Y139
Binding residue
(residue number reindexed from 1)		W40 P41 V46 L51 Y98
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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