Structure of PDB 6cec Chain A Binding Site BS04

Receptor Information
>6cec 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]
SPLPWCPHLVAVCPIPAAGLDVTQPCGDCGTIQENWVCLSCYQVYCGRYI
NGHMLQHHGNSGHPLVLSYIDLSAWCYYCQAYVHHQALLDVKNIAHQNKF
Ligand information
Ligand IDEY7
InChIInChI=1S/C12H12N2O3/c1-17-12-10(6-7-11(15)16)13-8-4-2-3-5-9(8)14-12/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyCTIQZKAWWUSNIN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1nc2ccccc2nc1CCC(O)=O
OpenEye OEToolkits 2.0.6COc1c(nc2ccccc2n1)CCC(=O)O
ACDLabs 12.01OC(=O)CCc2c(nc1c(cccc1)n2)OC
FormulaC12 H12 N2 O3
Name3-(3-methoxyquinoxalin-2-yl)propanoic acid
ChEMBLCHEMBL1416133
DrugBank
ZINCZINC000001443899
PDB chain6cec Chain A Residue 1309 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cec Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		W1143 R1155 W1182 Y1184 Y1189
Binding residue
(residue number reindexed from 1)		W36 R48 W75 Y77 Y82
Annotation score1
Binding affinityMOAD: ic50=45uM
PDBbind-CN: -logKd/Ki=4.35,IC50=45uM
BindingDB: IC50=45000nM
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:6cec, PDBe:6cec, PDBj:6cec
PDBsum6cec
PubMed29741882
UniProtQ9UBN7|HDAC6_HUMAN Histone deacetylase 6 (Gene Name=HDAC6)

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