Structure of PDB 5a5s Chain A Binding Site BS01

Receptor Information
>5a5s 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]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHKFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand IDNP8
InChIInChI=1S/C20H23N5O2/c1-12-7-16-17(13-8-15(27-2)10-22-9-13)11-23-19(18(16)25-20(12)26)24-14-3-5-21-6-4-14/h7-11,14,21H,3-6H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyFPQQERRFPULCIK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cncc(c1)c2cnc(NC3CCNCC3)c4NC(=O)C(=Cc24)C
OpenEye OEToolkits 1.7.6CC1=Cc2c(cnc(c2NC1=O)NC3CCNCC3)c4cc(cnc4)OC
FormulaC20 H23 N5 O2
Name5-(5-methoxypyridin-3-yl)-3-methyl-8-[(piperidin-4-yl)amino]-1,2-dihydro-1,7-naphthyridin-2-one
ChEMBLCHEMBL3585455
DrugBank
ZINCZINC000263620429
PDB chain5a5s Chain A Residue 1170 [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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PDB5a5s Fragment-Based Discovery of Low-Micromolar Atad2 Bromodomain Inhibitors.
Resolution1.36 Å
Binding residue
(original residue number in PDB)		W81 P82 L92 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 L51 N99 I105
Annotation score1
Binding affinityMOAD: ic50=1.3uM
PDBbind-CN: -logKd/Ki=5.90,IC50=1.26uM
BindingDB: IC50=15849nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5a5s, PDBe:5a5s, PDBj:5a5s
PDBsum5a5s
PubMed26155854
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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