Structure of PDB 2a9k Chain B Binding Site BS01

Receptor Information
>2a9k Chain B (length=207) Species: 29342 (Clostridium botulinum D phage) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYQEFTNIDQAKAWGNAQYKKYGLSKSEKEAIVSYTKSASEINGKLRQNK
GVINGFPSNLIKQVELLDKSFNKMKTPENIMLFRGDDPAYLGTEFQNTLL
NSNGTINKTAFEKAKAKFLNKDRLEYGYISTSLMNVSQFAGRPIITKFKV
AKGSKAGYIDPISAFAGQLEMLLPRHSTYHIDDMRLSSDGKQIIITATMM
GTAINPK
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 chain2a9k Chain B Residue 400 [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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PDB2a9k Crystal structure of the C3bot-RalA complex reveals a novel type of action of a bacterial exoenzyme.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		T80 A83 N87 R91 R128 G129 D130 D131 A133 Y134 R167 E169 S174 T175 F183 R186 Q212 E214
Binding residue
(residue number reindexed from 1)		T36 A39 N43 R47 R84 G85 D86 D87 A89 Y90 R123 E125 S130 T131 F139 R142 Q168 E170
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S174 E214
Catalytic site (residue number reindexed from 1) S130 E170
Enzyme Commision number 2.4.2.-
Gene Ontology
Molecular Function
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
GO:0016779 nucleotidyltransferase 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:2a9k, PDBe:2a9k, PDBj:2a9k
PDBsum2a9k
PubMed16177825
UniProtP15879|ARC3_CBDP Mono-ADP-ribosyltransferase C3 (Gene Name=C3)

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