Structure of PDB 5qxz Chain A Binding Site BS01

Receptor Information
>5qxz 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 IDRKG
InChIInChI=1S/C12H15N3O3/c1-17-11(16)15-4-7-2-9-10-8(13-6-14-10)3-12(7,5-15)18-9/h6-7,9H,2-5H2,1H3,(H,13,14)/t7-,9-,12+/m0/s1
InChIKeyFQKSXZLOQOIXHN-QOSJWCAFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)N1C[CH]2C[CH]3O[C]2(C1)Cc4[nH]cnc34
OpenEye OEToolkits 2.0.6COC(=O)N1CC2CC3c4c([nH]cn4)CC2(C1)O3
ACDLabs 12.01C3C21C(CN(C(OC)=O)C1)CC(O2)c4c3ncn4
OpenEye OEToolkits 2.0.6COC(=O)N1C[C@@H]2C[C@H]3c4c([nH]cn4)C[C@]2(C1)O3
CACTVS 3.385COC(=O)N1C[C@@H]2C[C@@H]3O[C@@]2(C1)Cc4[nH]cnc34
FormulaC12 H15 N3 O3
Namemethyl (4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain5qxz Chain A Residue 1207 [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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PDB5qxz PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening
Resolution1.64 Å
Binding residue
(original residue number in PDB)		V1013 E1017 V1018 Y1063 I1074
Binding residue
(residue number reindexed from 1)		V35 E39 V40 Y85 I96
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:5qxz, PDBe:5qxz, PDBj:5qxz
PDBsum5qxz
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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