Structure of PDB 4uyd Chain A Binding Site BS01

Receptor Information
>4uyd Chain A (length=126) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand IDV1T
InChIInChI=1S/C10H11N3O2/c1-12-7-4-3-6(9(11)14)5-8(7)13(2)10(12)15/h3-5H,1-2H3,(H2,11,14)
InChIKeyBRBLVCVSNVSPMT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1ccc2c(c1)N(C(=O)N2C)C)N
CACTVS 3.385CN1C(=O)N(C)c2cc(ccc12)C(N)=O
OpenEye OEToolkits 1.7.6CN1c2ccc(cc2N(C1=O)C)C(=O)N
FormulaC10 H11 N3 O2
Name1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide
ChEMBLCHEMBL1487662
DrugBank
ZINCZINC000000812404
PDB chain4uyd Chain A Residue 1171 [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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PDB4uyd 1,3-Dimethyl Benzimidazolones are Potent, Selective Inhibitors of the Brpf1 Bromodomain.
Resolution1.37 Å
Binding residue
(original residue number in PDB)		P82 L92 N140 I146
Binding residue
(residue number reindexed from 1)		P40 L50 N98 I104
Annotation score1
Binding affinityMOAD: ic50=79.4uM
PDBbind-CN: -logKd/Ki=4.10,IC50=79.43uM
BindingDB: IC50=79433nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4uyd, PDBe:4uyd, PDBj:4uyd
PDBsum4uyd
PubMed25408830
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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