Structure of PDB 5kh3 Chain A Binding Site BS04

Receptor Information
>5kh3 Chain A (length=101) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPLPWCPHLVAVCPIPAAGLDVTQPCGDCGTIQENWVCLSCYQVYCGRYI
NGHMLQHHGNSGHPLVLSYIDLSAWCYYCQAYVHHQALLDVKNIAHQNKF
G
Ligand information
Ligand ID6U6
InChIInChI=1S/C10H8ClNO2S/c11-6-1-2-8-7(5-6)12-9(15-8)3-4-10(13)14/h1-2,5H,3-4H2,(H,13,14)
InChIKeyUMBLVHSXXWQLDL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc2c(cc1Cl)nc(s2)CCC(=O)O
CACTVS 3.385OC(=O)CCc1sc2ccc(Cl)cc2n1
FormulaC10 H8 Cl N O2 S
Name3-(5-chloranyl-1,3-benzothiazol-2-yl)propanoic acid
ChEMBLCHEMBL4069423
DrugBank
ZINCZINC000004219237
PDB chain5kh3 Chain A Residue 1317 [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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PDB5kh3 Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		W1143 G1154 R1155 W1182 Y1184 Y1189
Binding residue
(residue number reindexed from 1)		W36 G47 R48 W75 Y77 Y82
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.22,Kd=60uM
BindingDB: IC50=55000nM,Kd=60000nM
Enzymatic activity
Enzyme Commision number 3.5.1.-
3.5.1.98: histone deacetylase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding

View graph for
Molecular Function
External links
PDB RCSB:5kh3, PDBe:5kh3, PDBj:5kh3
PDBsum5kh3
PubMed29019676
UniProtQ9UBN7|HDAC6_HUMAN Histone deacetylase 6 (Gene Name=HDAC6)

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