Structure of PDB 6hi6 Chain A Binding Site BS02

Receptor Information
>6hi6 Chain A (length=128) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDEVPDYVTVIKQPMD
LSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACA
LRDTAYAIIKEELDEDFEQLCEEIQESR
Ligand information
Ligand IDG5Z
InChIInChI=1S/C13H14N4O2S/c1-7(14)12(19)17-13-16-10(8(2)18)11(20-13)9-4-3-5-15-6-9/h3-7H,14H2,1-2H3,(H,16,17,19)/t7-/m1/s1
InChIKeyKLVIQLBTZDKJSI-SSDOTTSWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H](N)C(=O)Nc1sc(c2cccnc2)c(n1)C(C)=O
OpenEye OEToolkits 2.0.6C[C@H](C(=O)Nc1nc(c(s1)c2cccnc2)C(=O)C)N
OpenEye OEToolkits 2.0.6CC(C(=O)Nc1nc(c(s1)c2cccnc2)C(=O)C)N
CACTVS 3.385C[CH](N)C(=O)Nc1sc(c2cccnc2)c(n1)C(C)=O
FormulaC13 H14 N4 O2 S
Name(2~{R})-2-azanyl-~{N}-(4-ethanoyl-5-pyridin-3-yl-1,3-thiazol-2-yl)propanamide
ChEMBLCHEMBL4645614
DrugBank
ZINC
PDB chain6hi6 Chain A Residue 1204 [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]
PDB6hi6 Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		A1001 T1010
Binding residue
(residue number reindexed from 1)		A23 T32
Annotation score1
Binding affinityBindingDB: IC50=95000nM
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:6hi6, PDBe:6hi6, PDBj:6hi6
PDBsum6hi6
PubMed32832026
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

[Back to BioLiP]