Structure of PDB 6hi8 Chain A Binding Site BS01

Receptor Information
>6hi8 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 IDG6W
InChIInChI=1S/C14H17N5O2S/c1-7(20)10-11(8-4-9(15)6-17-5-8)22-13(18-10)19-12(21)14(2,3)16/h4-6H,15-16H2,1-3H3,(H,18,19,21)
InChIKeyFSRJGJACTVPIED-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)c1c(sc(n1)NC(=O)C(C)(C)N)c2cc(cnc2)N
CACTVS 3.385CC(=O)c1nc(NC(=O)C(C)(C)N)sc1c2cncc(N)c2
FormulaC14 H17 N5 O2 S
Name2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-methyl-propanamide
ChEMBLCHEMBL4640849
DrugBank
ZINC
PDB chain6hi8 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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PDB6hi8 Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V1008 V1013 Y1063 N1064
Binding residue
(residue number reindexed from 1)		V30 V35 Y85 N86
Annotation score1
Binding affinityBindingDB: IC50=>150000nM
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:6hi8, PDBe:6hi8, PDBj:6hi8
PDBsum6hi8
PubMed32832026
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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