Structure of PDB 6hdn Chain A Binding Site BS01

Receptor Information
>6hdn 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 IDFZB
InChIInChI=1S/C17H22N4O/c1-10-7-11-5-6-18-16(15(11)20-17(10)22)19-12-8-13-3-4-14(9-12)21(13)2/h5-7,12-14H,3-4,8-9H2,1-2H3,(H,18,19)(H,20,22)/t12-,13-,14+
InChIKeyHBGWEOSHQILMON-ZSOGYDGISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=Cc2ccnc(c2NC1=O)NC3CC4CCC(C3)N4C
CACTVS 3.385CN1[CH]2CC[CH]1C[CH](C2)Nc3nccc4C=C(C)C(=O)Nc34
OpenEye OEToolkits 2.0.6CC1=Cc2ccnc(c2NC1=O)NC3C[C@H]4CC[C@@H](C3)N4C
CACTVS 3.385CN1[C@@H]2CC[C@H]1C[C@@H](C2)Nc3nccc4C=C(C)C(=O)Nc34
FormulaC17 H22 N4 O
Name3-methyl-8-((8-methyl-8-azabicyclooctan-3-yl)amino)-1,7-naphthyridin-2(1H)-one
ChEMBLCHEMBL3586718
DrugBank
ZINCZINC000473134300
PDB chain6hdn Chain A Residue 1206 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hdn Aiming to Miss a Moving Target: Bromo and Extra Terminal Domain (BET) Selectivity in Constrained ATAD2 Inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V1008 N1064 D1071 I1074
Binding residue
(residue number reindexed from 1)		V30 N86 D93 I96
Annotation score1
Binding affinityMOAD: ic50=3.16uM
PDBbind-CN: -logKd/Ki=4.30,IC50=50.12uM
BindingDB: IC50=25119nM
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:6hdn, PDBe:6hdn, PDBj:6hdn
PDBsum6hdn
PubMed30226378
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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