Structure of PDB 5qxs Chain A Binding Site BS01

Receptor Information
>5qxs 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 IDRJ4
InChIInChI=1S/C11H13N3O2/c15-6-14-3-7-1-9-10-8(12-5-13-10)2-11(7,4-14)16-9/h5-7,9H,1-4H2,(H,12,13)/t7-,9-,11+/m1/s1
InChIKeyXRNLVBAEYBLIIG-ZOFUNIGCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=CN1C[C@H]2C[C@H]3O[C@]2(C1)Cc4[nH]cnc34
OpenEye OEToolkits 2.0.6c1[nH]c2c(n1)[C@H]3C[C@@H]4CN(C[C@]4(C2)O3)C=O
OpenEye OEToolkits 2.0.6c1[nH]c2c(n1)C3CC4CN(CC4(C2)O3)C=O
CACTVS 3.385O=CN1C[CH]2C[CH]3O[C]2(C1)Cc4[nH]cnc34
FormulaC11 H13 N3 O2
Name(4aR,7aR,9R)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carbaldehyde
ChEMBL
DrugBank
ZINC
PDB chain5qxs Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5qxs PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening
Resolution1.62 Å
Binding residue
(original residue number in PDB)		E1092 D1094 E1095
Binding residue
(residue number reindexed from 1)		E114 D116 E117
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:5qxs, PDBe:5qxs, PDBj:5qxs
PDBsum5qxs
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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