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Receptor Information

>4bv3 Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KLSLQDVAELIRARACQRVVVMVGAGISTPSGIPDFRSPGSGLYSNLQQY
DLPYPEAIFELPFFFHNPKPFFTLAKELYPGNYKPNVTHYFLRLLHDKGL
LLRLYTQNIDGLERVSGIPASKLVEAHGTFASATCTVCQRPFPGEDIRAD
VMADRVPRCPVCTGVVKPDIVFFGEPLPQRFLLHVVDFPMADLLLILGTS
LEVEPFASLTEAVRSSVPRLLINRDLVGPLAWHPRSRDVAQLGDVVHGVE
SLVELLGWTEEMRDLVQRET

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

4bv3 Chain A Residue 1393 [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	4bv3 Ex-527 Inhibits Sirtuins by Exploiting Their Unique Nad+-Dependent Deacetylation Mechanism
Resolution	2.0 Å
Binding residue (original residue number in PDB)	G145 A146 G147 T150 D156 F157 R158 H248 F294 T320 S321 V324 N344 R345 D365 V366
Binding residue (residue number reindexed from 1)	G24 A25 G26 T29 D35 F36 R37 H127 F173 T199 S200 V203 N223 R224 D244 V245
Annotation score	3

Catalytic site (original residue number in PDB)	P155 D156 F157 R158 N229 D231 H248
Catalytic site (residue number reindexed from 1)	P34 D35 F36 R37 N108 D110 H127
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:4bv3, PDBe:4bv3, PDBj:4bv3
PDBsum	4bv3
PubMed	23840057
UniProt	Q9NTG7\|SIR3_HUMAN NAD-dependent protein deacetylase sirtuin-3, mitochondrial (Gene Name=SIRT3)

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Structure of PDB 4bv3 Chain A Binding Site BS02