Structure of PDB 5qxn Chain A Binding Site BS02

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 1202 [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)		A1001 T1010 L1031 S1032 I1035
Binding residue
(residue number reindexed from 1)		A23 T32 L53 S54 I57
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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