Structure of PDB 6epu Chain A Binding Site BS01

Receptor Information
>6epu 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 IDBQH
InChIInChI=1S/C10H14N4O2S/c1-6(15)8-5-17-10(13-8)14-9(16)7-4-11-2-3-12-7/h5,7,11-12H,2-4H2,1H3,(H,13,14,16)/t7-/m0/s1
InChIKeyAESXBAWWRWZMPF-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)c1csc(n1)NC(=O)[C@@H]2CNCCN2
CACTVS 3.385CC(=O)c1csc(NC(=O)[C@@H]2CNCCN2)n1
CACTVS 3.385CC(=O)c1csc(NC(=O)[CH]2CNCCN2)n1
OpenEye OEToolkits 2.0.6CC(=O)c1csc(n1)NC(=O)C2CNCCN2
FormulaC10 H14 N4 O2 S
Name(2~{S})-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6epu 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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PDB6epu Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V1008 Y1063 N1064 D1071 I1074
Binding residue
(residue number reindexed from 1)		V30 Y85 N86 D93 I96
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:6epu, PDBe:6epu, PDBj:6epu
PDBsum6epu
PubMed32832026
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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