Structure of PDB 1ojz Chain A Binding Site BS01

Receptor Information
>1ojz Chain A (length=212) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AETKNFTDLVEATKWGNSLIKSAKYSSKDKMAIYNYTKNSSPINTPLRSA
NGDVNKLSENIQEQVRQLDSTISKSVTPDSVYVYRLLNLDYLSSITGFTR
EDLHMLQQTNNGQYNEALVSKLNNLMNSRIYRENGYSSTQLVSGAALAGR
PIELKLELPKGTKAAYIDSKELTAYPGQQEVLLPRGTEYAVGSVKLSDNK
RKIIITAVVFKK
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 chain1ojz Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ojz The Crystal Structure of C3Stau2 from Staphylococcus Aureus and its Complex with Nad
Resolution2.02 Å
Binding residue
(original residue number in PDB)		R48 R85 L86 L87 N88 D90 E133 S138 T139 R150 Q178 E180
Binding residue
(residue number reindexed from 1)		R48 R85 L86 L87 N88 D90 E133 S138 T139 R150 Q178 E180
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S138 E180
Catalytic site (residue number reindexed from 1) S138 E180
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016740 transferase activity
GO:0016763 pentosyltransferase activity
GO:1990404 NAD+-protein ADP-ribosyltransferase activity
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1ojz, PDBe:1ojz, PDBj:1ojz
PDBsum1ojz
PubMed12933793
UniProtQ9ADS9

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