Structure of PDB 5y8c Chain A Binding Site BS01

Receptor Information
>5y8c Chain A (length=134) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHLVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWP
FQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTM
FTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand ID8P9
InChIInChI=1S/C16H15ClN2O5S/c1-9-11-7-12(15(23-3)8-14(11)24-18-9)19-25(20,21)16-6-10(17)4-5-13(16)22-2/h4-8,19H,1-3H3
InChIKeyGQQJZVWZPCHJLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Cl)ccc3OC
OpenEye OEToolkits 2.0.6Cc1c2cc(c(cc2on1)OC)NS(=O)(=O)c3cc(ccc3OC)Cl
FormulaC16 H15 Cl N2 O5 S
Name5-chloranyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide
ChEMBLCHEMBL4784847
DrugBank
ZINC
PDB chain5y8c Chain A Residue 203 [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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PDB5y8c 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)
Resolution1.42 Å
Binding residue
(original residue number in PDB)		W81 L94 N140 I146 M149
Binding residue
(residue number reindexed from 1)		W49 L62 N108 I114 M117
Annotation score1
Binding affinityMOAD: ic50=0.16uM
PDBbind-CN: -logKd/Ki=6.80,IC50=0.16uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5y8c, PDBe:5y8c, PDBj:5y8c
PDBsum5y8c
PubMed29566488
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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