Structure of PDB 4meq Chain A Binding Site BS01

Receptor Information
>4meq 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 ID25O
InChIInChI=1S/C12H11N5/c1-8-7-10(9-5-3-2-4-6-9)17-12(14-8)15-11(13)16-17/h2-7H,1H3,(H2,13,16)
InChIKeyZCOHGHCESYZASH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(n2nc(N)nc2n1)c3ccccc3
ACDLabs 12.01n2c(cc(c1ccccc1)n3nc(nc23)N)C
OpenEye OEToolkits 1.7.6Cc1cc(n2c(n1)nc(n2)N)c3ccccc3
FormulaC12 H11 N5
Name5-methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
ChEMBLCHEMBL1421650
DrugBank
ZINCZINC000000617554
PDB chain4meq 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4meq Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 V87 L92 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 F42 V46 L51 N99 I105
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.60,IC50=250uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4meq, PDBe:4meq, PDBj:4meq
PDBsum4meq
PubMed24090311
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

[Back to BioLiP]