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Receptor Information

>4bn5 Chain E (length=273) 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
SLVELLGWTEEMRDLVQRETGKL

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

4bn5 Chain E Residue 1395 [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	4bn5 Structures of Human Sirtuin 3 Complexes with Adp-Ribose and with Carba-Nad+ and Srt1720: Binding Details and Inhibition Mechanism
Resolution	3.25 Å
Binding residue (original residue number in PDB)	A146 G147 T150 R158 Q228 N229 D231 H248 G319 T320 S321 N344 R345 V366
Binding residue (residue number reindexed from 1)	A25 G26 T29 R37 Q107 N108 D110 H127 G198 T199 S200 N223 R224 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:4bn5, PDBe:4bn5, PDBj:4bn5
PDBsum	4bn5
PubMed	23897466
UniProt	Q9NTG7\|SIR3_HUMAN NAD-dependent protein deacetylase sirtuin-3, mitochondrial (Gene Name=SIRT3)

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Structure of PDB 4bn5 Chain E Binding Site BS01