Structure of PDB 4uye Chain A Binding Site BS01

Receptor Information
>4uye Chain A (length=109) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTM
KQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAV
LRQARRQAE
Ligand information
Ligand ID9F9
InChIInChI=1S/C22H26N4O3/c1-24-18-13-16(23-21(27)15-9-5-6-10-20(15)29-3)17(26-11-7-4-8-12-26)14-19(18)25(2)22(24)28/h5-6,9-10,13-14H,4,7-8,11-12H2,1-3H3,(H,23,27)
InChIKeyLTUGYAOMCKNTGG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1c2cc(c(cc2N(C1=O)C)N3CCCCC3)NC(=O)c4ccccc4OC
CACTVS 3.385COc1ccccc1C(=O)Nc2cc3N(C)C(=O)N(C)c3cc2N4CCCCC4
ACDLabs 12.01O=C(c1ccccc1OC)Nc2cc4c(cc2N3CCCCC3)N(C(=O)N4C)C
FormulaC22 H26 N4 O3
NameN-[1,3-dimethyl-2-oxo-6-(piperidin-1-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methoxybenzamide
ChEMBLCHEMBL1522313
DrugBank
ZINCZINC000008594565
PDB chain4uye Chain A Residue 1739 [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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PDB4uye 1,3-Dimethyl Benzimidazolones are Potent, Selective Inhibitors of the Brpf1 Bromodomain.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		I652 F653 E655 V657 P658 E661 N708 F714
Binding residue
(residue number reindexed from 1)		I24 F25 E27 V29 P30 E33 N80 F86
Annotation score1
Binding affinityMOAD: Kd=9.54nM
PDBbind-CN: -logKd/Ki=8.02,Kd=9.54nM
BindingDB: IC50=79nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4uye, PDBe:4uye, PDBj:4uye
PDBsum4uye
PubMed25408830
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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