Structure of PDB 6eps Chain A Binding Site BS01

Receptor Information
>6eps 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]
SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQP
MDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRA
CALRDTAYAIIKEELDEDFEQLCEEIQESR
Ligand information
Ligand IDBQK
InChIInChI=1S/C16H18N4O4S/c1-8(21)13-14(9-4-10(22)6-11(23)5-9)25-16(19-13)20-15(24)12-7-17-2-3-18-12/h4-6,12,17-18,22-23H,2-3,7H2,1H3,(H,19,20,24)/t12-/m1/s1
InChIKeyXEVZKKXMSLWLTA-GFCCVEGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)c1c(sc(n1)NC(=O)[C@H]2CNCCN2)c3cc(cc(c3)O)O
CACTVS 3.385CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3cc(O)cc(O)c3
OpenEye OEToolkits 2.0.6CC(=O)c1c(sc(n1)NC(=O)C2CNCCN2)c3cc(cc(c3)O)O
CACTVS 3.385CC(=O)c1nc(NC(=O)[C@H]2CNCCN2)sc1c3cc(O)cc(O)c3
FormulaC16 H18 N4 O4 S
Name(2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6eps 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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PDB6eps Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers
Resolution2.081 Å
Binding residue
(original residue number in PDB)		V1008 Y1063 N1064 D1071
Binding residue
(residue number reindexed from 1)		V30 Y85 N86 D93
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:6eps, PDBe:6eps, PDBj:6eps
PDBsum6eps
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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