Structure of PDB 6epj Chain A Binding Site BS02

Receptor Information
>6epj 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 IDBOH
InChIInChI=1S/C14H15N3O3S/c1-7(15)13(20)17-14-16-11(8(2)18)12(21-14)9-4-3-5-10(19)6-9/h3-7,19H,15H2,1-2H3,(H,16,17,20)/t7-/m1/s1
InChIKeyGDTJBYZKZGXLNU-SSDOTTSWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H](N)C(=O)Nc1sc(c2cccc(O)c2)c(n1)C(C)=O
CACTVS 3.385C[CH](N)C(=O)Nc1sc(c2cccc(O)c2)c(n1)C(C)=O
OpenEye OEToolkits 2.0.6CC(C(=O)Nc1nc(c(s1)c2cccc(c2)O)C(=O)C)N
OpenEye OEToolkits 2.0.6C[C@H](C(=O)Nc1nc(c(s1)c2cccc(c2)O)C(=O)C)N
FormulaC14 H15 N3 O3 S
Name(2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-hydroxyphenyl)-1,3-thiazol-2-yl]propanamide
ChEMBLCHEMBL4639771
DrugBank
ZINC
PDB chain6epj 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6epj Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Resolution1.652 Å
Binding residue
(original residue number in PDB)		Y1086 I1089 E1095
Binding residue
(residue number reindexed from 1)		Y108 I111 E117
Annotation score1
Binding affinityBindingDB: IC50=>150000nM
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:6epj, PDBe:6epj, PDBj:6epj
PDBsum6epj
PubMed32832026
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

[Back to BioLiP]