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BioLiP

Structure of PDB 5y8z Chain A Binding Site BS01

Receptor Information
>5y8z 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]
GSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand ID8Q3
InChIInChI=1S/C16H15BrN2O4S/c1-9-6-15-12(10(2)18-23-15)8-13(9)19-24(20,21)16-7-11(17)4-5-14(16)22-3/h4-8,19H,1-3H3
InChIKeyRCOJVDOCGJOAAU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2C
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1NS(=O)(=O)c3cc(ccc3OC)Br)c(no2)C
FormulaC16 H15 Br N2 O4 S
Name5-bromanyl-N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide
ChEMBLCHEMBL4786958
DrugBank
ZINC
PDB chain5y8z 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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PDB5y8z Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC)
Resolution1.84 Å
Binding residue
(original residue number in PDB)		W81 L92 L94 N140 I146
Binding residue
(residue number reindexed from 1)		W40 L51 L53 N99 I105
Annotation score1
Binding affinityMOAD: ic50=0.62uM
PDBbind-CN: -logKd/Ki=6.21,IC50=0.62uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5y8z, PDBe:5y8z, PDBj:5y8z
PDBsum5y8z
PubMed29566488
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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