Structure of PDB 4xzj Chain A Binding Site BS01

Receptor Information
>4xzj Chain A (length=222) Species: 29497 (Vibrio splendidus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPFDAIKQPNRSEEEVTQLAEDFKDWSKASNGWRYSFITANEKEAVEDFS
ISGYQTANDYLRATDTSTWGVAGADARQYIRTVKSALNKLPKYKGTAYRG
TWVKLSLLNKLEEGDVLVEPAFTSTSTLPEVAKRFSVVHPNSPQRLKRVL
FEVKINQGGHTIAGLSEYSKEAEVLFAPNAHFRITQIERTSNHTYIGVET
VKASAVKNTQKYNLYSGEEVEA
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 chain4xzj Chain A Residue 700 [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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PDB4xzj Characterization of Vis Toxin, a Novel ADP-Ribosyltransferase from Vibrio splendidus.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S68 Y72 N76 R80 R117 G118 T119 W120 S142 T143 A150 F153 L164 E189 E191 Y233
Binding residue
(residue number reindexed from 1)		S50 Y54 N58 R62 R99 G100 T101 W102 S124 T125 A132 F135 L146 E171 E173 Y215
Annotation score4
Binding affinityMOAD: Kd=95uM
Enzymatic activity
Enzyme Commision number 2.4.2.31: NAD(+)--protein-arginine ADP-ribosyltransferase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016757 glycosyltransferase activity
GO:0016779 nucleotidyltransferase activity
GO:0090729 toxin activity
GO:0106274 NAD+-protein-arginine ADP-ribosyltransferase activity
Biological Process
GO:0035821 modulation of process of another organism
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4xzj, PDBe:4xzj, PDBj:4xzj
PDBsum4xzj
PubMed26352925
UniProtA3UNN4|VIS_VIBS1 Putative NAD(+)--arginine ADP-ribosyltransferase Vis (Gene Name=V12B01_18061)

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