Structure of PDB 6ft4 Chain A Binding Site BS01

Receptor Information
>6ft4 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 IDE5W
InChIInChI=1S/C17H20F2N2O2/c1-11-16(12(2)23-20-11)14-7-13(8-15(22)9-14)10-21-5-3-17(18,19)4-6-21/h7-9,22H,3-6,10H2,1-2H3
InChIKeyASWANVCVFDVNLN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1onc(C)c1c2cc(O)cc(CN3CCC(F)(F)CC3)c2
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2cc(cc(c2)O)CN3CCC(CC3)(F)F
FormulaC17 H20 F2 N2 O2
Name3-[[4,4-bis(fluoranyl)piperidin-1-yl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol
ChEMBLCHEMBL4128951
DrugBank
ZINC
PDB chain6ft4 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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PDB6ft4 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)		P82 F83 L92 N140 I146 M149
Binding residue
(residue number reindexed from 1)		P41 F42 L51 N99 I105 M108
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.63,IC50=0.235uM
BindingDB: IC50=235nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6ft4, PDBe:6ft4, PDBj:6ft4
PDBsum6ft4
PubMed29776834
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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