Structure of PDB 5qxj Chain A Binding Site BS01

Receptor Information
>5qxj 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 IDRGV
InChIInChI=1S/C13H15N3O2/c1-15-11-2-8-5-16(7-17)6-13(8,15)12(18)10-4-14-3-9(10)11/h3-4,7-8,11,14H,2,5-6H2,1H3/t8-,11-,13+/m0/s1
InChIKeyHQZKECRFEYSMAO-LJUAHTATSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1(=O)c4cncc4C3CC2C1(CN(C=O)C2)N3C
OpenEye OEToolkits 2.0.6CN1C2CC3C1(CN(C3)C=O)C(=O)c4c2c[nH]c4
OpenEye OEToolkits 2.0.6CN1[C@H]2C[C@@H]3[C@]1(CN(C3)C=O)C(=O)c4c2c[nH]c4
CACTVS 3.385CN1[CH]2C[CH]3CN(C[C]13C(=O)c4c[nH]cc24)C=O
CACTVS 3.385CN1[C@H]2C[C@H]3CN(C[C@@]13C(=O)c4c[nH]cc24)C=O
FormulaC13 H15 N3 O2
Name(3aS,8S,9aS)-10-methyl-4-oxo-1,4,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrole-2(3H)-carbaldehyde
ChEMBL
DrugBank
ZINC
PDB chain5qxj 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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PDB5qxj PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening
Resolution1.46 Å
Binding residue
(original residue number in PDB)		L1093 E1095
Binding residue
(residue number reindexed from 1)		L115 E117
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:5qxj, PDBe:5qxj, PDBj:5qxj
PDBsum5qxj
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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