Structure of PDB 2h59 Chain B Binding Site BS03

Receptor Information
>2h59 Chain B (length=246) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKMKEFLDLLNESRLTVTLTGAGISTPSGIPDFRGPNGIYKKYSQNVFDI
DFFYSHPEEFYRFAKEGIFPMLQAKPNLAHVLLAKLEEKGLIEAVITQNI
DRLHQRAGSKKVIELAGNVEEYYCVRCEKKYTVEDVIKKLESSDVPLCDD
CNSLIRPNIVFFGENLPQDALREAIGLSSRASLMIVLGSSLVVYPAAELP
LITVRSGGKLVIVNLGETPFDDIATLKYNMDVVEFARRVMEEGGIS
Ligand information
Ligand ID3OD
InChIInChI=1S/C17H25N5O15P2/c1-6(23)34-13-8(36-17(27)12(13)26)3-33-39(30,31)37-38(28,29)32-2-7-10(24)11(25)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
InChIKeyHNHCIVXQBMBKPQ-ARMUENPQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)O[CH]1[CH](O)[CH](O)O[CH]1CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
ACDLabs 10.04O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O)C4OC(=O)C
OpenEye OEToolkits 1.5.0CC(=O)O[C@@H]1[C@@H](O[C@@H]([C@@H]1O)O)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.341CC(=O)O[C@H]1[C@@H](O)[C@@H](O)O[C@H]1CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.5.0CC(=O)OC1C(OC(C1O)O)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
FormulaC17 H25 N5 O15 P2
Name
ChEMBL
DrugBank
ZINCZINC000016052100
PDB chain2h59 Chain B Residue 253 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2h59 Insights into the Sirtuin Mechanism from Ternary Complexes Containing NAD(+) and Acetylated Peptide.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G21 A22 G23 T26 P27 D32 F33 R34 Y40 Q98 A116 F162 G188 S189 S190 V193 N214 L215 D231 V232
Binding residue
(residue number reindexed from 1)		G21 A22 G23 T26 P27 D32 F33 R34 Y40 Q98 A116 F162 G188 S189 S190 V193 N214 L215 D231 V232
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) P31 D32 F33 R34 N99 D101 A116
Catalytic site (residue number reindexed from 1) P31 D32 F33 R34 N99 D101 A116
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2h59, PDBe:2h59, PDBj:2h59
PDBsum2h59
PubMed16905097
UniProtQ9WYW0|NPD_THEMA NAD-dependent protein deacetylase (Gene Name=cobB)

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