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Receptor Information

>4g1c Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PSSSMADFRKFFAKAKHIVIISGAGVSAESGVPTFRGAGGYWRKWQAQDL
ATPLAFAHNPSRVWEFYHYRREVMGSKEPNAGHRAIAECETRLGKQGRRV
VVITQNIDELHRKAGTKNLLEIHGSLFKTRCTSCGVVAENYKSPICPALS
GKGAPEPGTQDASIPVEKLPRCEEAGCGGLLRPHVVWFGENLDPAILEEV
DRELAHCDLCLVVGTSSVVYPAAMFAPQVAARGVPVAEFNTETTPATNRF
RFHFQGPCGTTLPEALA

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

4g1c Chain A Residue 402 [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	4g1c Synthesis of Carba-NAD and the Structures of Its Ternary Complexes with SIRT3 and SIRT5.
Resolution	1.944 Å
Binding residue (original residue number in PDB)	A59 G60 P68 T69 F70 Q140 N141 D143 H158 G249 T250 S251 N275 T276 E277 P292 C293
Binding residue (residue number reindexed from 1)	A24 G25 P33 T34 F35 Q105 N106 D108 H123 G214 T215 S216 N240 T241 E242 P257 C258
Annotation score	3

Catalytic site (original residue number in PDB)	P68 T69 F70 R71 N141 D143 H158
Catalytic site (residue number reindexed from 1)	P33 T34 F35 R36 N106 D108 H123
Enzyme Commision number	2.3.1.-

	Molecular Function
GO:0036054	protein-malonyllysine demalonylase activity
GO:0036055	protein-succinyllysine desuccinylase activity
GO:0070403	NAD+ binding

PDB	RCSB:4g1c, PDBe:4g1c, PDBj:4g1c
PDBsum	4g1c
PubMed	22849721
UniProt	Q9NXA8\|SIR5_HUMAN NAD-dependent protein deacylase sirtuin-5, mitochondrial (Gene Name=SIRT5)

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Structure of PDB 4g1c Chain A Binding Site BS04