Structure of PDB 5y8w Chain A Binding Site BS01

Receptor Information
>5y8w Chain A (length=124) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELP
Ligand information
Ligand ID8PU
InChIInChI=1S/C15H13BrN2O5S/c1-8-10-6-11(12(19)7-14(10)23-17-8)18-24(20,21)15-5-9(16)3-4-13(15)22-2/h3-7,18-19H,1-2H3
InChIKeyDNDCWZOTYLDTCC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c2cc(c(cc2on1)O)NS(=O)(=O)c3cc(ccc3OC)Br
CACTVS 3.385COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2O
FormulaC15 H13 Br N2 O5 S
Name5-bromanyl-2-methoxy-N-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide
ChEMBLCHEMBL4788746
DrugBank
ZINC
PDB chain5y8w 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5y8w 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)
Resolution1.76 Å
Binding residue
(original residue number in PDB)		W81 L94 I146 M149
Binding residue
(residue number reindexed from 1)		W40 L53 I105 M108
Annotation score1
Binding affinityMOAD: ic50=0.23uM
PDBbind-CN: -logKd/Ki=6.64,IC50=0.23uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5y8w, PDBe:5y8w, PDBj:5y8w
PDBsum5y8w
PubMed29566488
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

[Back to BioLiP]