Structure of PDB 5qxv Chain A Binding Site BS01

Receptor Information
>5qxv 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 IDRJG
InChIInChI=1S/C16H18N2O/c19-15-6-13-12-4-2-1-3-10(12)8-18-14(13)5-11-7-17-9-16(11,15)18/h1-4,11,13-14,17H,5-9H2/t11-,13-,14-,16+/m1/s1
InChIKeyJTERCRHEKKZOFH-MEWXFMAXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1C[C@H]2[C@H]3C[C@@H]4CNC[C@@]14[N@]3Cc5ccccc25
ACDLabs 12.01N13C5CC2CNCC12C(CC5c4c(C3)cccc4)=O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CN3C4C2CC(=O)C35CNCC5C4
CACTVS 3.385O=C1C[CH]2[CH]3C[CH]4CNC[C]14[N]3Cc5ccccc25
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C[N@]3[C@H]4[C@@H]2CC(=O)[C@@]35CNC[C@H]5C4
FormulaC16 H18 N2 O
Name(3aR,10R,10aR,11aR)-1,2,3,5,10,10a,11,11a-octahydro-3a,10-ethanopyrrolo[3',4':4,5]pyrrolo[1,2-b]isoquinolin-13-one
ChEMBL
DrugBank
ZINC
PDB chain5qxv 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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PDB5qxv PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening
Resolution1.74 Å
Binding residue
(original residue number in PDB)		E1091 E1092 L1093
Binding residue
(residue number reindexed from 1)		E113 E114 L115
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:5qxv, PDBe:5qxv, PDBj:5qxv
PDBsum5qxv
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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