Structure of PDB 4r8m Chain B Binding Site BS03

Receptor Information
>4r8m Chain B (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QKERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRGLYDNL
EKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKD
KGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLS
WMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLL
LVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQGMDFDSKKAYRDVAW
LGECDQGCLALAELLGWKKELEDLVRREHASIDAQ
Ligand information
Ligand ID3LX
InChIInChI=1S/C13H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3
InChIKeyOPHBCQJSGYOCBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CCCCCCCCCCCCC=S
ACDLabs 12.01S=CCCCCCCCCCCCC
FormulaC13 H26 S
Nametridecanethial
ChEMBL
DrugBank
ZINCZINC000113266014
PDB chain4r8m Chain D Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4r8m Efficient Demyristoylase Activity of SIRT2 Revealed by Kinetic and Structural Studies
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F119 H187 F190
Binding residue
(residue number reindexed from 1)		F62 H130 F133
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) P41 D42 F43 R44 N111 D113 H130
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:4r8m, PDBe:4r8m, PDBj:4r8m
PDBsum4r8m
PubMed25704306
UniProtQ8IXJ6|SIR2_HUMAN NAD-dependent protein deacetylase sirtuin-2 (Gene Name=SIRT2)

[Back to BioLiP]