Structure of PDB 7bot Chain A Binding Site BS03

Receptor Information
>7bot Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPYDNLEK
LPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLL
LRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKE
KIFSEVTPKCEDCLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTS
LQVQPFASLISKAPLSTPRLLINKEKAGMDFDSKKAYRDVAWLGECDQGC
LALAELLGWKKELEDLVRREHASIDAQ
Ligand information
Ligand IDF4R
InChIInChI=1S/C13H27NS/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15/h13H,2-12H2,1H3,(H,14,15)
InChIKeyBDXCOJKIHNDCOM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCCCCCCCCCCCNC=S
FormulaC13 H27 N S
NameN-dodecylmethanethioamide
ChEMBL
DrugBank
ZINC
PDB chain7bot Chain B Residue 6 [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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PDB7bot Mechanism-based inhibitors of SIRT2: structure-activity relationship, X-ray structures, target engagement, regulation of alpha-tubulin acetylation and inhibition of breast cancer cell migration.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F119 F131 H187 I232
Binding residue
(residue number reindexed from 1)		F58 F70 H126 I169
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) P94 D95 F96 R97 N168 D170 H187
Catalytic site (residue number reindexed from 1) P39 D40 F41 R42 N107 D109 H126
Enzyme Commision number 2.3.1.-
2.3.1.286: protein acetyllysine N-acetyltransferase.
Gene Ontology
Molecular Function
GO:0017136 NAD-dependent histone deacetylase activity
GO:0051287 NAD binding
GO:0070403 NAD+ binding

View graph for
Molecular Function
External links
PDB RCSB:7bot, PDBe:7bot, PDBj:7bot
PDBsum7bot
PubMed34458803
UniProtQ8IXJ6|SIR2_HUMAN NAD-dependent protein deacetylase sirtuin-2 (Gene Name=SIRT2)

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