Structure of PDB 6fsy Chain A Binding Site BS01

Receptor Information
>6fsy 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]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand IDE5Q
InChIInChI=1S/C17H16N2O3/c1-10-16(11(2)22-19-10)13-6-14(8-15(20)7-13)17(21)12-4-3-5-18-9-12/h3-9,17,20-21H,1-2H3/t17-/m0/s1
InChIKeyRFDVEAHRRMEOHK-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1onc(C)c1c2cc(O)cc(c2)[C@@H](O)c3cccnc3
CACTVS 3.385Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)c3cccnc3
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2cc(cc(c2)O)[C@H](c3cccnc3)O
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2cc(cc(c2)O)C(c3cccnc3)O
FormulaC17 H16 N2 O3
Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol
ChEMBL
DrugBank
ZINC
PDB chain6fsy 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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PDB6fsy BET bromodomain ligands: Probing the WPF shelf to improve BRD4 bromodomain affinity and metabolic stability.
Resolution1.34 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 L92 N140 M149
Binding residue
(residue number reindexed from 1)		W40 P41 F42 L51 N99 M108
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.61,Kd=0.247uM
BindingDB: IC50=166nM,Kd=247nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6fsy, PDBe:6fsy, PDBj:6fsy
PDBsum6fsy
PubMed29776834
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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