Structure of PDB 6cef Chain A Binding Site BS04

Receptor Information
>6cef Chain A (length=100) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLPWCPHLVAVCPIPAAGLDVTQPCGDCGTIQENWVCLSCYQVYCGRYIN
GHMLQHHGNSGHPLVLSYIDLSAWCYYCQAYVHHQALLDVKNIAHQNKFG
Ligand information
Ligand IDEYJ
InChIInChI=1S/C10H9NO2S/c12-10(13)6-5-9-11-7-3-1-2-4-8(7)14-9/h1-4H,5-6H2,(H,12,13)
InChIKeyWHNQTHDJEZTVHS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCc1sc2ccccc2n1
ACDLabs 12.01C(Cc1sc2c(n1)cccc2)C(O)=O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)nc(s2)CCC(=O)O
FormulaC10 H9 N O2 S
Name3-(1,3-benzothiazol-2-yl)propanoic acid
ChEMBLCHEMBL4203995
DrugBank
ZINCZINC000000253409
PDB chain6cef Chain A Residue 1307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cef Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W1143 G1154 R1155 W1182 Y1184 Y1189
Binding residue
(residue number reindexed from 1)		W35 G46 R47 W74 Y76 Y81
Annotation score1
Binding affinityMOAD: ic50=180uM
PDBbind-CN: -logKd/Ki=3.74,IC50=180uM
BindingDB: IC50=180000nM
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:6cef, PDBe:6cef, PDBj:6cef
PDBsum6cef
PubMed29741882
UniProtQ9UBN7|HDAC6_HUMAN Histone deacetylase 6 (Gene Name=HDAC6)

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