Structure of PDB 4men Chain A Binding Site BS01

Receptor Information
>4men 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 ID25K
InChIInChI=1S/C15H17N5/c1-11-4-6-13(7-5-11)9-19(3)14-8-12(2)18-15-16-10-17-20(14)15/h4-8,10H,9H2,1-3H3
InChIKeyJAEVUMCKPBRDAJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(Cc1ccc(C)cc1)c2cc(C)nc3ncnn23
ACDLabs 12.01n2c(cc(N(Cc1ccc(cc1)C)C)n3ncnc23)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)CN(C)c2cc(nc3n2ncn3)C
FormulaC15 H17 N5
NameN,5-dimethyl-N-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
ChEMBLCHEMBL2436015
DrugBank
ZINCZINC000008193370
PDB chain4men Chain A Residue 202 [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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PDB4men Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 L92 L94 N140
Binding residue
(residue number reindexed from 1)		W40 P41 F42 L51 L53 N99
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.90,IC50=125uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4men, PDBe:4men, PDBj:4men
PDBsum4men
PubMed24090311
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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