Structure of PDB 6ekq Chain A Binding Site BS01

Receptor Information
>6ekq Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMEMQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMD
FFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQ
GGAVLRQARRQAEKMG
Ligand information
Ligand IDB0H
InChIInChI=1S/C17H24N4O2S/c1-10-5-11(2)7-21(6-10)8-14-9-24-17(19-14)20-16(22)15-12(3)18-13(4)23-15/h9-11H,5-8H2,1-4H3,(H,19,20,22)/t10-,11+
InChIKeyCNBKQIUIQRBCJT-PHIMTYICSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(oc(n1)C)C(=O)Nc2nc(cs2)CN3CC(CC(C3)C)C
CACTVS 3.385C[C@H]1C[C@@H](C)CN(C1)Cc2csc(NC(=O)c3oc(C)nc3C)n2
OpenEye OEToolkits 2.0.6Cc1c(oc(n1)C)C(=O)Nc2nc(cs2)CN3C[C@@H](C[C@@H](C3)C)C
CACTVS 3.385C[CH]1C[CH](C)CN(C1)Cc2csc(NC(=O)c3oc(C)nc3C)n2
FormulaC17 H24 N4 O2 S
Name~{N}-[4-[[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
ChEMBL
DrugBank
ZINCZINC000073029452
PDB chain6ekq Chain A Residue 801 [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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PDB6ekq Structure-based discovery of selective BRPF1 bromodomain inhibitors.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		F653 V657 P658 E661 Y707 N708 F714
Binding residue
(residue number reindexed from 1)		F29 V33 P34 E37 Y83 N84 F90
Annotation score1
Binding affinityMOAD: Kd=10.9uM
PDBbind-CN: -logKd/Ki=5.46,Kd=3.5uM
BindingDB: IC50=30600nM,Kd=3500nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6ekq, PDBe:6ekq, PDBj:6ekq
PDBsum6ekq
PubMed29902720
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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