Structure of PDB 4zuq Chain A Binding Site BS01

Receptor Information
>4zuq Chain A (length=341) Species: 40837 (Mycoplana ramosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVIFSEDHKLRNAKTELYGGELVPPFEAPFRAEWILAAVKEAGFDDVVA
PARHGLETVLKVHDAGYLNFLETAWDRWKAAGYKGEAIATSFPVRRTSPR
IPTDIEGQIGYYCNAAETAISPGTWEAALSSMASAIDGADLIAAGHKAAF
SLCRPPGHHAGIDMFGGYCFINNAAVAAQRLLDKGAKKIAILDVDFHHGN
GTQDIFYERGDVFFASLHGDPAEAFPHFLGYAEETGKGAGAGTTANYPMG
RGTPYSVWGEALTDSLKRIAAFGAEAIVVSLGVDTFEQDPISFFKLTSPD
YITMGRTIAASGVPLLVVMEGGYGVPEIGLNVANVLKGVAG
Ligand information
Ligand ID6XA
InChIInChI=1S/C6H14N2O2/c7-5-3-1-2-4-6(9)8-10/h10H,1-5,7H2,(H,8,9)
InChIKeyHAQVDFULTKFINY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C(CCC(=O)NO)CCN
CACTVS 3.385NCCCCCC(=O)NO
ACDLabs 12.01C(N)CCCCC(NO)=O
FormulaC6 H14 N2 O2
Name6-amino-N-hydroxyhexanamide
ChEMBL
DrugBank
ZINC
PDB chain4zuq Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zuq Design, Synthesis, and Evaluation of Polyamine Deacetylase Inhibitors, and High-Resolution Crystal Structures of Their Complexes with Acetylpolyamine Amidohydrolase.
Resolution1.22 Å
Binding residue
(original residue number in PDB)		H158 H159 Y168 D195 H197 F225 Y323
Binding residue
(residue number reindexed from 1)		H158 H159 Y168 D195 H197 F225 Y323
Annotation score1
Binding affinityMOAD: ic50=0.13uM
PDBbind-CN: -logKd/Ki=6.89,IC50=0.13uM
Enzymatic activity
Enzyme Commision number 3.5.1.-
3.5.1.48: acetylspermidine deacetylase.
3.5.1.62: acetylputrescine deacetylase.
Gene Ontology
Molecular Function
GO:0004407 histone deacetylase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0047609 acetylputrescine deacetylase activity
GO:0047611 acetylspermidine deacetylase activity
Biological Process
GO:0006338 chromatin remodeling

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4zuq, PDBe:4zuq, PDBj:4zuq
PDBsum4zuq
PubMed26200446
UniProtQ48935|APAH_MYCRA Acetylpolyamine amidohydrolase (Gene Name=aphA)

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