Structure of PDB 5y94 Chain A Binding Site BS01

Receptor Information
>5y94 Chain A (length=126) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTE
Ligand information
Ligand ID8QC
InChIInChI=1S/C16H16BrN3O4S/c1-9-11-7-13(12(18-2)8-15(11)24-19-9)20-25(21,22)16-6-10(17)4-5-14(16)23-3/h4-8,18,20H,1-3H3
InChIKeyDVWBDPNOOAMAKK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)ccc3OC
OpenEye OEToolkits 2.0.6Cc1c2cc(c(cc2on1)NC)NS(=O)(=O)c3cc(ccc3OC)Br
FormulaC16 H16 Br N3 O4 S
Name5-bromanyl-2-methoxy-N-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide
ChEMBLCHEMBL4781472
DrugBank
ZINC
PDB chain5y94 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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PDB5y94 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)
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W81 L94 N140 I146
Binding residue
(residue number reindexed from 1)		W40 L53 N99 I105
Annotation score1
Binding affinityMOAD: Kd=164nM
PDBbind-CN: -logKd/Ki=6.79,Kd=164nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5y94, PDBe:5y94, PDBj:5y94
PDBsum5y94
PubMed29566488
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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