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Receptor Information

>1q17 Chain C (length=295) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

HGMASMSVSTASTEMSVRKIAAHMKSNPNAKVIFMVGAGISTSCGIPDFR
SPGTGLYHNLARLKLPYPEAVFDVDFFQSDPLPFYTLAKELYPGNFRPSK
FHYLLKLFQDKDVLKRVYTQNIDTLERQAGVKDDLIIEAHGSFAHCHCIG
CGKVYPPQVFKSKLAEHPIKDFVKCDVCGELVKPAIVFFGEDLPDSFSET
WLNDSEWLREKIKHPQQPLVIVVGTSLAVYPFASLPEEIPRKVKRVLCNL
ETVGDFKANKRPTDLIVHQYSDEFAEQLVEELGWQEDFEKILTAQ

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 C Residue 1003 [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 T37 D43 F44 R45 Y52 Q115 G223 T224 S225 N248 L249 Y269 S270
Binding residue (residue number reindexed from 1)	G37 A38 G39 T42 D48 F49 R50 Y57 Q120 G224 T225 S226 N249 L250 Y270 S271
Annotation score	3

Catalytic site (original residue number in PDB)	P42 D43 F44 R45 N116 D118 H135
Catalytic site (residue number reindexed from 1)	P47 D48 F49 R50 N121 D123 H140
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 C Binding Site BS02