Structure of PDB 5a5o Chain A Binding Site BS01

Receptor Information
>5a5o Chain A (length=130) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQP
MDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRA
CALRDTAYAIIKEELDEDFEQLCEEIQESR
Ligand information
Ligand IDJ5I
InChIInChI=1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)
InChIKeyPOYSUXIHCXBJPN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CC1=Cc2ccccc2NC1=O
FormulaC10 H9 N O
Name3-METHYL-1,2-DIHYDROQUINOLIN-2-ONE
ChEMBLCHEMBL3586688
DrugBank
ZINCZINC000016343284
PDB chain5a5o Chain A Residue 2112 [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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PDB5a5o Fragment-Based Discovery of Low-Micromolar Atad2 Bromodomain Inhibitors.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		V1008 V1018 N1064 I1074
Binding residue
(residue number reindexed from 1)		V30 V40 N86 I96
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.00,IC50>1mM
BindingDB: IC50=<1000000nM
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:5a5o, PDBe:5a5o, PDBj:5a5o
PDBsum5a5o
PubMed26155854
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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