Structure of PDB 8bto Chain A Binding Site BS02

Receptor Information
>8bto Chain A (length=473) Species: 1053222 (Bacillus cereus MSX-D12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKMNPIVELFIKDFTKEVMEENAAIFAGAGLSMSVGYVSWAKLLEPIAQE
IGLDVNKENDLVSLAQYYCNENQGNRGRINQIILDEFSRKVDLTENHKIL
ARLPIHTYWTTAYDRLIEKALEEENKIADVKYTVKQLATTKVKRDAVVYK
MHGDVEHPSEAVLIKDDYEKYSIKMDPYIKALSGDLVSKTFLFVGFSFTD
PNLDYILSRVRSAYERDQRRHYCLIKKEERRPDELEADFEYRVRKQELFI
SDLSRFNIKTIVLNNYNEITEILQRIENNIKTKTVFLSGSAVEYNHWETE
HAEQFIHQLSKELIRKDFNIVSGFGLGVGSFVINGVLEELYMTIDDDRLI
LRPFPQGKKGEEQWDKYRRDMITRTGVSIFLYGNKIDKGQVVKAKGVQSE
FNISFEQNNYVVPVGATGYIAKDLWNKVNEEFETYYPGADARMKKLFGEL
NNEALSIEELINTIIEFVEILSN
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[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
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[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 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain8bto Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8bto Activation of Thoeris antiviral system via SIR2 effector filament assembly
Resolution2.96 Å
Binding residue
(original residue number in PDB)		A29 G30 M33 G195 F196 S197 Y266
Binding residue
(residue number reindexed from 1)		A29 G30 M33 G195 F196 S197 Y266
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.2.5: NAD(+) glycohydrolase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016787 hydrolase activity
Biological Process
GO:0051607 defense response to virus
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8bto, PDBe:8bto, PDBj:8bto
PDBsum8bto
PubMed38383786
UniProtJ8G6Z1|THSA_BACCS NAD(+) hydrolase ThsA (Gene Name=thsA)

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