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Receptor Information

>1q17 Chain A (length=290) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GMASMSVSTASTEMSVRKIAAHMKSNPNAKVIFMVGAGISTSCGIPDFRS
PGTGLYHNLARLKLPYPEAVFDVDFFQSDPLPFYTLAKELYPGNFRPSKF
HYLLKLFQDKDVLKRVYTQNIDTLERQAGVKDDLIIEAHGSFAHCHCIGC
GKVYPPQVFKSKLAEHPIKDFVKCDVCGELVKPAIVFFGEDLPDSFSETW
LNDSEWLREKIQPLVIVVGTSLAVYPFASLPEEIPRKVKRVLCNLETVGD
FKANKRPTDLIVHQYSDEFAEQLVEELGWQEDFEKILTAQ

Ligand ID

APR

InChI

InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

InChIKey

SRNWOUGRCWSEMX-KEOHHSTQSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O)C4O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O

Formula

C15 H23 N5 O14 P2

Name

ADENOSINE-5-DIPHOSPHORIBOSE

PDB chain

1q17 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	1q17 Structure of the Yeast Hst2 Protein Deacetylase in Ternary Complex with 2'-O-Acetyl ADP Ribose and Histone Peptide.
Resolution	2.7 Å
Binding residue (original residue number in PDB)	G32 A33 G34 F44 R45 Y52 Q115 H135 G223 T224 S225 V228 N248 L249 E250 Y269 S270
Binding residue (residue number reindexed from 1)	G36 A37 G38 F48 R49 Y56 Q119 H139 G219 T220 S221 V224 N244 L245 E246 Y265 S266
Annotation score	3

Catalytic site (original residue number in PDB)	P42 D43 F44 R45 N116 D118 H135
Catalytic site (residue number reindexed from 1)	P46 D47 F48 R49 N120 D122 H139
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:1q17, PDBe:1q17, PDBj:1q17
PDBsum	1q17
PubMed	14604530
UniProt	P53686\|HST2_YEAST NAD-dependent protein deacetylase HST2 (Gene Name=HST2)

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Structure of PDB 1q17 Chain A Binding Site BS02