Structure of PDB 2h2i Chain A Binding Site BS02

Receptor Information
>2h2i Chain A (length=244) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKMKEFLDLLNESRLTVTLTGAGISTPSGIPDFRGPNGIYKKYSQNVFDI
DFFYSHPEEFYRFAKEGIFPMLQAKPNLAHVLLAKLEEKGLIEAVITQNI
DRLHQRAGSKKVIELHGNVEEYYCVRCEKKYTVEDVIKKLESSDVPLCDD
CNSLIRPNIVFFGENLPQDALREAIGLSSRASLMIVLGSSLVVYPAAELP
LITVRSGGKLVIVNLGETPFDDIATLKYNMDVVEFARRVMEEGG
Ligand information
Ligand IDZPG
InChIInChI=1S/C21H44O8/c1-15(22)8-24-10-17(3)26-12-19(5)28-14-21(7)29-13-20(6)27-11-18(4)25-9-16(2)23/h15-23H,8-14H2,1-7H3/t15-,16+,17+,18-,19+,20-,21+/m1/s1
InChIKeyXGDXHSHOQKNIEW-YSPFXGIPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@@H](O)COC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@@H](C)OC[C@@H](C)OC[C@H](C)O
CACTVS 3.341C[CH](O)COC[CH](C)OC[CH](C)OC[CH](C)OC[CH](C)OC[CH](C)OC[CH](C)O
OpenEye OEToolkits 1.5.0C[C@H](COC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@@H](C)OC[C@@H](C)OC[C@H](C)O)O
ACDLabs 10.04O(CC(O)C)C(COC(C)COC(C)COC(C)COC(C)COCC(O)C)C
OpenEye OEToolkits 1.5.0CC(COCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O)O
FormulaC21 H44 O8
Name(2S,5R,8R,11S,14S,17S,21R)-5,8,11,14,17-PENTAMETHYL-4,7,10,13,16,19-HEXAOXADOCOSANE-2,21-DIOL
ChEMBL
DrugBank
ZINCZINC000016052094
PDB chain2h2i Chain A Residue 1001 [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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PDB2h2i The structural basis of sirtuin substrate affinity
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F48 I68 H116 V160 F162 L166 Y194
Binding residue
(residue number reindexed from 1)		F48 I68 H116 V160 F162 L166 Y194
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) P31 D32 F33 R34 N99 D101 H116
Catalytic site (residue number reindexed from 1) P31 D32 F33 R34 N99 D101 H116
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:2h2i, PDBe:2h2i, PDBj:2h2i
PDBsum2h2i
PubMed16768447
UniProtQ9WYW0|NPD_THEMA NAD-dependent protein deacetylase (Gene Name=cobB)

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