Structure of PDB 5qxn Chain A Binding Site BS03

Receptor Information
>5qxn 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 IDRHG
InChIInChI=1S/C10H15F3N2O3S/c11-10(12,13)19(16,17)15-4-7-3-8-1-2-14-5-9(7,6-15)18-8/h7-8,14H,1-6H2/t7-,8+,9+/m0/s1
InChIKeySDCYRSFOCAJCPQ-DJLDLDEBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)(F)[S](=O)(=O)N1C[CH]2C[CH]3CCNC[C]2(C1)O3
OpenEye OEToolkits 2.0.6C1CNC[C@@]23CN(C[C@@H]2C[C@@H]1O3)S(=O)(=O)C(F)(F)F
CACTVS 3.385FC(F)(F)[S](=O)(=O)N1C[C@@H]2C[C@H]3CCNC[C@]2(C1)O3
ACDLabs 12.01C2NCC13C(CN(C1)S(C(F)(F)F)(=O)=O)CC(C2)O3
OpenEye OEToolkits 2.0.6C1CNCC23CN(CC2CC1O3)S(=O)(=O)C(F)(F)F
FormulaC10 H15 F3 N2 O3 S
Name(3aR,8S,9aS)-2-[(trifluoromethyl)sulfonyl]decahydro-3a,8-epoxypyrrolo[3,4-c]azocine
ChEMBL
DrugBank
ZINC
PDB chain5qxn Chain A Residue 1203 [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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PDB5qxn PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening
Resolution1.41 Å
Binding residue
(original residue number in PDB)		Y1063 P1065 D1071
Binding residue
(residue number reindexed from 1)		Y85 P87 D93
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:5qxn, PDBe:5qxn, PDBj:5qxn
PDBsum5qxn
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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