Structure of PDB 2h4j Chain A Binding Site BS04

Receptor Information
>2h4j Chain A (length=236) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKMKEFLDLLNESRLTVTLTGAGISTPSGIPDFSQNVFDIDFFYSHPEEF
YRFAKEGIFPMLQAKPNLAHVLLAKLEEKGLIEAVITQNIDRLHQRAGSK
KVIELHGNVEEYYCVRCEKKYTVEDVIKKLESSDVPLCDDCNSLIRPNIV
FFGENLPQDALREAIGLSSRASLMIVLGSSLVVYPAAELPLITVRSGGKL
VIVNLGETPFDDIATLKYNMDVVEFARRVMEEGGIS
Ligand information
Ligand IDOAD
InChIInChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17+/m1/s1
InChIKeyBFNOPXRXIQJDHO-DLFWLGJNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5CC(=O)OC1C(C(OC1O)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O
CACTVS 3.385CC(=O)O[CH]1[CH](O)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH]1O
ACDLabs 10.04O=C(OC1C(O)C(OC1O)COP(=O)(O)OP(=O)(O)OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O)C
OpenEye OEToolkits 1.7.5CC(=O)O[C@@H]1[C@@H]([C@H](O[C@@H]1O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O
CACTVS 3.385CC(=O)O[C@H]1[C@@H](O)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O
FormulaC17 H25 N5 O15 P2
Name2'-O-ACETYL ADENOSINE-5-DIPHOSPHORIBOSE
ChEMBL
DrugBankDB03478
ZINCZINC000058638658
PDB chain2h4j Chain A Residue 1003 [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]
PDB2h4j Insights into the Sirtuin Mechanism from Ternary Complexes Containing NAD(+) and Acetylated Peptide.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A22 G23 T26 P31 D32 G188 S189 S190 N214 L215 D231 V232
Binding residue
(residue number reindexed from 1)		A22 G23 T26 P31 D32 G178 S179 S180 N204 L205 D221 V222
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) P31 D32 F33 N99 D101 H116
Catalytic site (residue number reindexed from 1) P31 D32 F33 N89 D91 H106
Enzyme Commision number 2.3.1.286: protein acetyllysine N-acetyltransferase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0016740 transferase activity
GO:0017136 NAD-dependent histone deacetylase activity
GO:0034979 NAD-dependent protein lysine deacetylase activity
GO:0046872 metal ion binding
GO:0051287 NAD binding
GO:0070403 NAD+ binding
Biological Process
GO:0006338 chromatin remodeling
GO:0006476 protein deacetylation
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2h4j, PDBe:2h4j, PDBj:2h4j
PDBsum2h4j
PubMed16905097
UniProtQ9WYW0|NPD_THEMA NAD-dependent protein deacetylase (Gene Name=cobB)

[Back to BioLiP]