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Structure of PDB 4zum Chain A Binding Site BS02

Receptor Information
>4zum 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 IDFKS
InChIInChI=1S/C10H21F3N2O2/c11-10(12,13)9(16,17)5-2-1-3-7-15-8-4-6-14/h15-17H,1-8,14H2
InChIKeyIVRAKANOVJJYCX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C(CCC(C(F)(F)F)(O)O)CCNCCCN
CACTVS 3.385NCCCNCCCCCC(O)(O)C(F)(F)F
ACDLabs 12.01C(N)CCNCCCCCC(C(F)(F)F)(O)O
FormulaC10 H21 F3 N2 O2
Name7-[(3-aminopropyl)amino]-1,1,1-trifluoroheptane-2,2-diol
ChEMBL
DrugBank
ZINCZINC000263620577
PDB chain4zum Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4zum Design, Synthesis, and Evaluation of Polyamine Deacetylase Inhibitors, and High-Resolution Crystal Structures of Their Complexes with Acetylpolyamine Amidohydrolase.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		P156 H158 H159 G167 Y168 D195 H197 F225 E320 G321 Y323
Binding residue
(residue number reindexed from 1)		P156 H158 H159 G167 Y168 D195 H197 F225 E320 G321 Y323
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=6.57,IC50=0.27uM
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
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Biological Process
External links
PDB RCSB:4zum, PDBe:4zum, PDBj:4zum
PDBsum4zum
PubMed26200446
UniProtQ48935|APAH_MYCRA Acetylpolyamine amidohydrolase (Gene Name=aphA)

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