Structure of PDB 7ehy Chain A Binding Site BS01

Receptor Information
>7ehy Chain A (length=125) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPTE
Ligand information
Ligand IDYD8
InChIInChI=1S/C20H25N5O/c1-12-18(14(3)26)13(2)21-19(12)20-22-16-6-5-15(11-17(16)23-20)25-9-7-24(4)8-10-25/h5-6,11,21H,7-10H2,1-4H3,(H,22,23)
InChIKeyAESBJGGTJKBCMI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c([nH]c1c2[nH]c3ccc(cc3n2)N4CCN(CC4)C)C)C(=O)C
CACTVS 3.385CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4[nH]c(C)c(C(C)=O)c4C
FormulaC20 H25 N5 O
Name1-[2,4-dimethyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
ChEMBLCHEMBL5184556
DrugBank
ZINC
PDB chain7ehy 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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PDB7ehy BRD4-BD1 in complex with LT-642-602
Resolution1.51 Å
Binding residue
(original residue number in PDB)		W39 P40 F41 Q43 V45 L50 L52 Y55 Y97
Binding residue
(residue number reindexed from 1)		W39 P40 F41 Q43 V45 L50 L52 Y55 Y97
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7ehy, PDBe:7ehy, PDBj:7ehy
PDBsum7ehy
PubMed
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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