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Receptor Information

>5g4c Chain B (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QKERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGL
YDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELPGQFKPTICHYFMRL
LKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEY
PLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKV
DLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSGGMDFDSKKAY
RDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQ

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

5g4c Chain B Residue 1356 [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	5g4c SIRT2 Reverses 4-Oxononanoyl Lysine Modification on Histones.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	G84 A85 G86 T89 P94 D95 F96 R97 Q167 N168 I169 D170 H187 G261 T262 S263 N286 K287 E288 E323 C324
Binding residue (residue number reindexed from 1)	G31 A32 G33 T36 P41 D42 F43 R44 Q113 N114 I115 D116 H133 G207 T208 S209 N232 K233 E234 E258 C259
Annotation score	3

Catalytic site (original residue number in PDB)	P94 D95 F96 R97 N168 D170 H187
Catalytic site (residue number reindexed from 1)	P41 D42 F43 R44 N114 D116 H133
Enzyme Commision number	2.3.1.- 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:5g4c, PDBe:5g4c, PDBj:5g4c
PDBsum	5g4c
PubMed	27610633
UniProt	Q8IXJ6\|SIR2_HUMAN NAD-dependent protein deacetylase sirtuin-2 (Gene Name=SIRT2)

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Structure of PDB 5g4c Chain B Binding Site BS02