Structure of PDB 5qy0 Chain A Binding Site BS01

Receptor Information
>5qy0 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 IDRKJ
InChIInChI=1S/C14H21N3O2/c1-4-17-6-9-5-10-12-11(8(2)15-19-12)13(18)14(9,7-17)16(10)3/h9-10,13,18H,4-7H2,1-3H3/t9-,10-,13+,14+/m0/s1
InChIKeyBZPBUUKNGNRKPU-DUBDDPSESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN1C[C@@H]2C[C@H]3c4c(c(no4)C)[C@H]([C@]2(C1)N3C)O
CACTVS 3.385CCN1C[CH]2C[CH]3N(C)[C]2(C1)[CH](O)c4c(C)noc34
CACTVS 3.385CCN1C[C@@H]2C[C@@H]3N(C)[C@@]2(C1)[C@H](O)c4c(C)noc34
OpenEye OEToolkits 2.0.6CCN1CC2CC3c4c(c(no4)C)C(C2(C1)N3C)O
ACDLabs 12.01N1(C3c4onc(C)c4C(C12C(CN(C2)CC)C3)O)C
FormulaC14 H21 N3 O2
Name(4R,4aS,7aS,9S)-6-ethyl-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 chain5qy0 Chain A Residue 1201 [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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PDB5qy0 PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening
Resolution1.89 Å
Binding residue
(original residue number in PDB)		E1091 E1092 L1093 D1094
Binding residue
(residue number reindexed from 1)		E113 E114 L115 D116
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:5qy0, PDBe:5qy0, PDBj:5qy0
PDBsum5qy0
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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