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Receptor Information

>2od2 Chain A (length=291) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MASMSVSTASTEMSVRKIAAHMKSNPNAKVIFMVGAGISTSCGIPDFRSP
GTGLYHNLARLKLPYPEAVFDVDFFQSDPLPFYTLAKELYPGNFRPSKFH
YLLKLFQDKDVLKRVYTQNFDTLERQAGVKDDLIIEAHGSFAHCHCIGCG
KVYPPQVFKSKLAEHPIKDFVKCDVCGELVKPAIVFFGEDLPDSFSETWL
NDSEWLREKITTQQPLVIVVGTSLAVYPFASLPEEIPRKVKRVLCNLETV
GDFKANKRPTDLIVHQYSDEFAEQLVEELGWQEDFEKILTA

Ligand ID

CNA

InChI

InChI=1S/C22H29N7O13P2/c23-19-14-21(26-8-25-19)29(9-27-14)22-18(33)17(32)13(41-22)7-40-44(37,38)42-43(35,36)39-6-11-4-12(16(31)15(11)30)28-3-1-2-10(5-28)20(24)34/h1-3,5,8-9,11-13,15-18,22,30-33H,4,6-7H2,(H5-,23,24,25,26,34,35,36,37,38)/p+1/t11-,12-,13-,15-,16+,17-,18-,22-/m1/s1

InChIKey

DGPLSUKWXXSBCU-VGXGLJSLSA-O

SMILES

Software	SMILES
ACDLabs 12.01	O=C(N)c1ccc[n+](c1)C2CC(C(O)C2O)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5O
OpenEye OEToolkits 1.7.6	c1cc(c[n+](c1)[C@@H]2C[C@@H]([C@H]([C@H]2O)O)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)C(=O)N
CACTVS 3.370	NC(=O)c1ccc[n+](c1)[CH]2C[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.6	c1cc(c[n+](c1)C2CC(C(C2O)O)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)C(=O)N
CACTVS 3.370	NC(=O)c1ccc[n+](c1)[C@@H]2C[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O

Formula

C22 H30 N7 O13 P2

Name

CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE

PDB chain

2od2 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2od2 Structural basis for nicotinamide inhibition and base exchange in sir2 enzymes.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	G32 G34 T37 R45 N116 F117 D118 G223 T224 S225 N248 L249 Y269 S270
Binding residue (residue number reindexed from 1)	G35 G37 T40 R48 N119 F120 D121 G221 T222 S223 N246 L247 Y267 S268
Annotation score	3

Catalytic site (original residue number in PDB)	P42 D43 F44 R45 N116 D118 H135
Catalytic site (residue number reindexed from 1)	P45 D46 F47 R48 N119 D121 H138
Enzyme Commision number	2.3.1.286: protein acetyllysine N-acetyltransferase.

	Molecular Function
GO:0017136	NAD-dependent histone deacetylase activity
GO:0051287	NAD binding
GO:0070403	NAD+ binding

PDB	RCSB:2od2, PDBe:2od2, PDBj:2od2
PDBsum	2od2
PubMed	17289592
UniProt	P53686\|HST2_YEAST NAD-dependent protein deacetylase HST2 (Gene Name=HST2)

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Structure of PDB 2od2 Chain A Binding Site BS03