Structure of PDB 5a5p Chain A Binding Site BS01

Receptor Information
>5a5p 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 IDJTF
InChIInChI=1S/C14H19N3O/c1-10-9-11-5-4-6-12(13(11)16-14(10)18)15-7-8-17(2)3/h4-6,9,15H,7-8H2,1-3H3,(H,16,18)
InChIKeyRIMSJTCQEYACPJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=Cc2cccc(c2NC1=O)NCCN(C)C
CACTVS 3.385CN(C)CCNc1cccc2C=C(C)C(=O)Nc12
FormulaC14 H19 N3 O
Name8-{[2-(dimethylamino)ethyl]amino}-3-methyl-1,2-dihydroquinolin-2-one
ChEMBLCHEMBL3586689
DrugBank
ZINCZINC000263620969
PDB chain5a5p Chain A Residue 2111 [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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PDB5a5p Fragment-Based Discovery of Low-Micromolar Atad2 Bromodomain Inhibitors.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		V1008 V1013 V1018 Y1063 N1064 D1071 I1074
Binding residue
(residue number reindexed from 1)		V30 V35 V40 Y85 N86 D93 I96
Annotation score1
Binding affinityMOAD: ic50=0.1mM
PDBbind-CN: -logKd/Ki=4.00,IC50=100uM
BindingDB: IC50=100000nM
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:5a5p, PDBe:5a5p, PDBj:5a5p
PDBsum5a5p
PubMed26155854
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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