Structure of PDB 5o97 Chain A Binding Site BS01

Receptor Information
>5o97 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 ID9OE
InChIInChI=1S/C11H10N2O3S/c1-16-8-4-6(2-3-7(8)14)5-9-10(12)13-11(15)17-9/h2-5,14H,1H3,(H2,12,13,15)/b9-5-
InChIKeyQXUJSIBXSHADES-UITAMQMPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1O)C=C2SC(=O)N=C2N
OpenEye OEToolkits 2.0.6COc1cc(ccc1O)C=C2C(=NC(=O)S2)N
CACTVS 3.385COc1cc(ccc1O)/C=C/2SC(=O)N=C/2N
OpenEye OEToolkits 2.0.6COc1cc(ccc1O)/C=C\2/C(=NC(=O)S2)N
FormulaC11 H10 N2 O3 S
Name(5~{Z})-4-azanyl-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazol-2-one
ChEMBLCHEMBL4282851
DrugBank
ZINCZINC000016754450
PDB chain5o97 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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PDB5o97 Crystal structure of human BRD4(1) bromodomain in complex with JRMBR4106
Resolution1.3 Å
Binding residue
(original residue number in PDB)		W81 P82 V87 L92 C136 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 V46 L51 C95 N99 I105
Annotation score1
Binding affinityBindingDB: IC50=22000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5o97, PDBe:5o97, PDBj:5o97
PDBsum5o97
PubMed
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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