Structure of PDB 6ced Chain A Binding Site BS04

Receptor Information
>6ced 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 IDEYA
InChIInChI=1S/C12H12N2O3/c1-14-10(6-7-11(15)16)13-9-5-3-2-4-8(9)12(14)17/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyUXGWMRNLTMHSST-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=Nc2ccccc2C1=O)CCC(O)=O
ACDLabs 12.01C=1(N(C)C(=O)c2c(N=1)cccc2)CCC(O)=O
OpenEye OEToolkits 2.0.6CN1C(=Nc2ccccc2C1=O)CCC(=O)O
FormulaC12 H12 N2 O3
Name3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
ChEMBLCHEMBL4204982
DrugBank
ZINCZINC000004218402
PDB chain6ced Chain A Residue 1304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ced Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W1143 R1155 W1182 Y1184 Y1189
Binding residue
(residue number reindexed from 1)		W35 R47 W74 Y76 Y81
Annotation score1
Binding affinityMOAD: Kd=1.5uM
PDBbind-CN: -logKd/Ki=5.82,Kd=1.5uM
BindingDB: IC50=2300nM,Kd=1500nM
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:6ced, PDBe:6ced, PDBj:6ced
PDBsum6ced
PubMed29741882
UniProtQ9UBN7|HDAC6_HUMAN Histone deacetylase 6 (Gene Name=HDAC6)

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