Structure of PDB 6ft3 Chain A Binding Site BS01

Receptor Information
>6ft3 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 IDE5T
InChIInChI=1S/C15H17NO3/c1-8-14(9(2)19-16-8)11-5-12(7-13(17)6-11)15(18)10-3-4-10/h5-7,10,15,17-18H,3-4H2,1-2H3/t15-/m1/s1
InChIKeyUSPBPHTUVMOACY-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1onc(C)c1c2cc(O)cc(c2)[C@H](O)C3CC3
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2cc(cc(c2)O)C(C3CC3)O
CACTVS 3.385Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)C3CC3
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2cc(cc(c2)O)[C@@H](C3CC3)O
FormulaC15 H17 N O3
Name3-[(~{R})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol
ChEMBL
DrugBank
ZINC
PDB chain6ft3 Chain A Residue 202 [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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PDB6ft3 BET bromodomain ligands: Probing the WPF shelf to improve BRD4 bromodomain affinity and metabolic stability.
Resolution1.28 Å
Binding residue
(original residue number in PDB)		W81 P82 V87 L92 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 V46 L51 N99 I105
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.42,IC50=0.377uM
BindingDB: IC50=377nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6ft3, PDBe:6ft3, PDBj:6ft3
PDBsum6ft3
PubMed29776834
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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