Structure of PDB 6ce8 Chain A Binding Site BS04

Receptor Information
>6ce8 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 IDEYV
InChIInChI=1S/C9H7NO2S/c11-9(12)5-8-10-6-3-1-2-4-7(6)13-8/h1-4H,5H2,(H,11,12)
InChIKeyZOAYQTSFMDZTQA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(C(O)=O)c2sc1c(cccc1)n2
CACTVS 3.385OC(=O)Cc1sc2ccccc2n1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)nc(s2)CC(=O)O
FormulaC9 H7 N O2 S
Name(1,3-benzothiazol-2-yl)acetic acid
ChEMBLCHEMBL4212057
DrugBank
ZINCZINC000004204714
PDB chain6ce8 Chain A Residue 1308 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ce8 Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
Resolution1.55 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 affinityMOAD: ic50=390uM
PDBbind-CN: -logKd/Ki=3.41,IC50=390uM
BindingDB: IC50=390000nM
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:6ce8, PDBe:6ce8, PDBj:6ce8
PDBsum6ce8
PubMed29741882
UniProtQ9UBN7|HDAC6_HUMAN Histone deacetylase 6 (Gene Name=HDAC6)

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