Structure of PDB 6cea Chain A Binding Site BS04

Receptor Information
>6cea Chain A (length=99) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLPWCPHLVAVCPIPAAGLDVTQPCGDCGTIQENWVCLSCYQVYCGRYIN
GHMLQHHGNSGHPLVLSYIDLSAWCYYCQAYVHHQALLDVKNIAHQNKF
Ligand information
Ligand IDEYY
InChIInChI=1S/C12H11NO2/c14-12(15)8-7-10-6-5-9-3-1-2-4-11(9)13-10/h1-6H,7-8H2,(H,14,15)
InChIKeyPBXJDATXARPDPW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)ccc(n2)CCC(=O)O
CACTVS 3.385OC(=O)CCc1ccc2ccccc2n1
ACDLabs 12.01C(C(O)=O)Cc2ccc1ccccc1n2
FormulaC12 H11 N O2
Name3-(quinolin-2-yl)propanoic acid
ChEMBLCHEMBL4218506
DrugBank
ZINCZINC000001654190
PDB chain6cea Chain A Residue 1305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cea Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
Resolution1.6 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 affinityPDBbind-CN: -logKd/Ki=3.14,Kd>720uM
BindingDB: IC50=>720000nM
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:6cea, PDBe:6cea, PDBj:6cea
PDBsum6cea
PubMed29741882
UniProtQ9UBN7|HDAC6_HUMAN Histone deacetylase 6 (Gene Name=HDAC6)

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