Structure of PDB 6uil Chain A Binding Site BS01

Receptor Information
>6uil Chain A (length=607) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASGSALIFDEEMSRYKLLWTDPACEIEVPERLTVSYEALRTHGLAQRCKA
VPVRQATEQEILLAHSEEYLEAVKQTPGMNVEELMAFSKKYNDVYFHQNI
YHCAKLAAGATLQLVDSVMKREVRNGMALVRPPGHHSQRSAANGFCVFNN
VAFAALYAKKNYNLNRILIVDWDVHHGQGIQYCFEEDPSVLYFSWHRYEH
QSFWPNLPESDYSSVGKGKGSGFNINLPWNKVGMTNSDYLAAFFHVLLPV
AYEFDPELVIVSAGFDSAIGDPEGEMCALPEIFAHLTHLLMPLAAGKMCV
VLEGGYNLTSLGQSVCQTVHSLLGDPTPRISGLGTACDSALESIQNVRNV
QSSYWSSFKHLAQSVRTVVVPPPGVELTLPKNCQHSISESTAKEVQRIRD
KHFDQNILRSLGNIISVLDRMMVCNGCVVVSDLSVSVQCALQHALTEPAE
RVLVVYVGDGELPVKTNDGKVFLVQICTKETEDKCVNRLTLCGESLTAGF
MQALLGLILPVAYEFNPALVLGIVEETRLMRVWGHMTCLIQGLARGRMLT
LLQDKDLLELTVSALSGASISPLGPAPKPEDVEMMEKQRQRLQERWGLLR
CTVSESW
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 chain6uil Chain A Residue 701 [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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PDB6uil Binding ofN8-Acetylspermidine Analogues to Histone Deacetylase 10 Reveals Molecular Strategies for Blocking Polyamine Deacetylation.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		D94 P134 H136 H137 F146 D174 H176 W205 E274 E304 G305 Y307
Binding residue
(residue number reindexed from 1)		D93 P133 H135 H136 F145 D173 H175 W204 E273 E303 G304 Y306
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=7.10,IC50=80nM
Enzymatic activity
Enzyme Commision number 3.5.1.48: acetylspermidine deacetylase.
3.5.1.62: acetylputrescine deacetylase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0019213 deacetylase activity
GO:0033558 protein lysine deacetylase activity
GO:0046872 metal ion binding
GO:0047609 acetylputrescine deacetylase activity
GO:0047611 acetylspermidine deacetylase activity
Biological Process
GO:0016236 macroautophagy
GO:0035825 homologous recombination
GO:0036269 swimming behavior
GO:0040029 epigenetic regulation of gene expression
GO:0090043 regulation of tubulin deacetylation
GO:0106047 polyamine deacetylation
GO:0106048 spermidine deacetylation
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6uil, PDBe:6uil, PDBj:6uil
PDBsum6uil
PubMed31746596
UniProtF1QCV2|HDA10_DANRE Polyamine deacetylase HDAC10 (Gene Name=hdac10)

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