Structure of PDB 5qxm Chain A Binding Site BS01

Receptor Information
>5qxm 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 IDRHJ
InChIInChI=1S/C14H21NO4/c16-11-5-10-4-9-6-15(13(18)8-2-1-3-8)7-14(9,19-10)12(11)17/h8-12,16-17H,1-7H2/t9-,10-,11?,12?,14+/m0/s1
InChIKeyBYVLFJJVWOHEND-JCCXBDGPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1CC(C1)C(=O)N2CC3CC4CC(C(C3(C2)O4)O)O
CACTVS 3.385O[C@@H]1C[C@@H]2C[C@H]3CN(C[C@]3(O2)[C@@H]1O)C(=O)C4CCC4
CACTVS 3.385O[CH]1C[CH]2C[CH]3CN(C[C]3(O2)[CH]1O)C(=O)C4CCC4
ACDLabs 12.01O=C(N1CC2CC3CC(O)C(O)C2(C1)O3)C1CCC1
OpenEye OEToolkits 2.0.7C1CC(C1)C(=O)N2C[C@@H]3C[C@H]4CC(C([C@]3(C2)O4)O)O
FormulaC14 H21 N O4
Namecyclobutyl[(3aS,4R,5R,7S,8aS)-4,5-dihydroxyhexahydro-1H-3a,7-epoxycyclohepta[c]pyrrol-2(3H)-yl]methanone
ChEMBL
DrugBank
ZINC
PDB chain5qxm Chain A Residue 1206 [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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PDB5qxm PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening
Resolution1.5 Å
Binding residue
(original residue number in PDB)		V1008 F1009
Binding residue
(residue number reindexed from 1)		V30 F31
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:5qxm, PDBe:5qxm, PDBj:5qxm
PDBsum5qxm
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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