Structure of PDB 5qxi Chain A Binding Site BS02

Receptor Information
>5qxi 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]
SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYRTVIKEP
MDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRA
CALRDTAYAIIKEELDEDFEQLCEEIQESR
Ligand information
Ligand IDTQS
InChIInChI=1S/C12H17N3O2/c1-6-9-10(17-14-6)8-3-7-4-13-5-12(7,11(9)16)15(8)2/h7-8,11,13,16H,3-5H2,1-2H3/t7-,8+,11+,12-/m0/s1
InChIKeyORUIQGBPSJFGIC-MDSNHJATSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N2(C13C(CNC1)CC2c4c(C3O)c(no4)C)C
OpenEye OEToolkits 2.0.7Cc1c2c(on1)[C@H]3C[C@H]4CNC[C@]4([C@@H]2O)N3C
OpenEye OEToolkits 2.0.7Cc1c2c(on1)C3CC4CNCC4(C2O)N3C
CACTVS 3.385CN1[C@@H]2C[C@H]3CNC[C@]13[C@H](O)c4c(C)noc24
CACTVS 3.385CN1[CH]2C[CH]3CNC[C]13[CH](O)c4c(C)noc24
FormulaC12 H17 N3 O2
Name(4R,4aR,7aS,9R)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
ChEMBL
DrugBank
ZINC
PDB chain5qxi Chain A Residue 1202 [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]
PDB5qxi PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening
Resolution1.64 Å
Binding residue
(original residue number in PDB)		V1008 Y1063 N1064
Binding residue
(residue number reindexed from 1)		V30 Y85 N86
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:5qxi, PDBe:5qxi, PDBj:5qxi
PDBsum5qxi
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

[Back to BioLiP]