Structure of PDB 5y8y Chain A Binding Site BS01

Receptor Information
>5y8y Chain A (length=133) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHLVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWP
FQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTM
FTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
Ligand information
Ligand ID8PX
InChIInChI=1S/C16H15BrN2O5S/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
InChIKeyKVGNGFGTOSOVPB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c2cc(c(cc2on1)OC)NS(=O)(=O)c3cc(ccc3OC)Br
CACTVS 3.385COc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)ccc3OC
FormulaC16 H15 Br N2 O5 S
Name5-bromanyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide
ChEMBLCHEMBL4798044
DrugBank
ZINC
PDB chain5y8y Chain A Residue 206 [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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PDB5y8y 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)
Resolution1.87 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: Kd=82nM
PDBbind-CN: -logKd/Ki=7.09,Kd=82nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5y8y, PDBe:5y8y, PDBj:5y8y
PDBsum5y8y
PubMed29566488
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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