Structure of PDB 2wn6 Chain A Binding Site BS01

Receptor Information

>2wn6 Chain A (length=404) Species: 1496 (Clostridioides difficile)

LKDKEKAKEWERKEAERIEQKLERSEKEALESYKKDSVEISKYSQTRNYF
YDYQIEANSREKEYKELRNAISKNKIDKPMYVYYFESPEKFAFNKVIRTE
NQNEISLEKFNEFKETIQNKLFKQDGFKDISLWEPGKGDEKPTPLLMHLK
LPRNTGMLPYTNTNNVSTLIEQGYSIKIDKIVRIVIDGKHYIKAEASVVS
SLDFKDDVSKGDSWGKANYNDWSNKLTPNELADVNDYMRGGYTAINNYLI
SNGPVNNPNPELDSKITNIENALKREPIPTNLTVYRRSGPQEFGLTLTSP
EYDFNKLENIDAFKSKWEGQALSYPNFISTSIGSVNMSAFAKRKIVLRIT
IPKGSPGAYLSAIPGYAGEYEVLLNHGSKFKINKIDSYKDGTITKLIVDA
TLIP

Ligand information

• Ligand ID: NDP
• InChI: InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: ACFIXJIJDZMPPO-NNYOXOHSSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
  CACTVS 3.341: NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
  CACTVS 3.341: NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
• Formula: C21 H30 N7 O17 P3
• Name: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
• ChEMBL: CHEMBL407009
• DrugBank: DB02338
• ZINC: ZINC000008215411
• PDB chain: 2wn6 Chain A Residue 1421

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2wn6 Structural Basis for Substrate Recognition in the Enzymatic Component of Adp-Ribosyltransferase Toxin Cdta from Clostridium Difficile.
• Resolution: 1.96 Å
• Binding residue (original residue number in PDB): Y258 R302 R303 G305 P306 Q307 E308 N342 S345 T346 F356 R359 E387
• Binding residue (residue number reindexed from 1): Y242 R286 R287 G289 P290 Q291 E292 N326 S329 T330 F340 R343 E371
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): S345 E387
• Catalytic site (residue number reindexed from 1): S329 E371

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016740 transferase activity
• GO:0046872 metal ion binding

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:2wn6, PDBe:2wn6, PDBj:2wn6
• PDBsum: 2wn6
• PubMed: 19692332
• UniProt: Q9KH42