Structure of PDB 3buz Chain A Binding Site BS01

Receptor Information

>3buz Chain A (length=413) Species: 1502 (Clostridium perfringens)

AFIERPEDFLKDKENAIQWEKKEAERVEKNLDTLEKEALELYKKDSEQIS
NYSQTRQYFYDYQIESNPREKEYKNLRNAISKNKIDKPINVYYFESPEKF
AFNKEIRTENQNEISLEKFNELKETIQDKLFKQDGFKDVSLYEPGNGDEK
PTPLLIHLKLPKNTGMLPYINSNDVKTLIEQDYSIKIDKIVRIVIEGKQY
IKAEASIVNSLDFKDDVSKGDLWGKENYSDWSNKLTPNELADVNDYMRGG
YTAINNYLISNGPLNNPNPELDSKVNNIENALKLTPIPSNLIVYRRSGPQ
EFGLTLTSPEYDFNKIENIDAFKEKWEGKVITYPNFISTSIGSVNMSAFA
KRKIILRINIPKDSPGAYLSAIPGYAGEYEVLLNHGSKFKINKVDSYKDG
TVTKLILDATLIN

Ligand information

• Ligand ID: TAD
• InChI: InChI=1S/C20H27N7O13P2S/c21-16-10-18(24-4-23-16)27(5-25-10)20-14(31)12(29)9(40-20)2-38-42(35,36)6-41(33,34)37-1-8-11(28)13(30)15(39-8)19-26-7(3-43-19)17(22)32/h3-5,8-9,11-15,20,28-31H,1-2,6H2,(H2,22,32)(H,33,34)(H,35,36)(H2,21,23,24)/t8-,9-,11-,12-,13-,14-,15-,20-/m1/s1
• InChIKey: CRWWKLKZKYLFQV-HVIRUEHBSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1c(nc(s1)C2C(C(C(O2)COP(=O)(CP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)O)C(=O)N
  CACTVS 3.341: NC(=O)c1csc(n1)[CH]2O[CH](CO[P](O)(=O)C[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
  ACDLabs 10.04: O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CP(=O)(O)OCC5OC(c4nc(cs4)C(=O)N)C(O)C5O
  OpenEye OEToolkits 1.5.0: c1c(nc(s1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(C[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)O)C(=O)N
  CACTVS 3.341: NC(=O)c1csc(n1)[C@@H]2O[C@H](CO[P@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
• Formula: C20 H27 N7 O13 P2 S
• Name: BETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE
• ZINC: ZINC000024536476
• PDB chain: 3buz Chain A Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3buz Structural basis of actin recognition and arginine ADP-ribosylation by Clostridium perfringens iota-toxin
• Resolution: 2.81 Å
• Binding residue (original residue number in PDB): Y251 N255 I259 R295 R296 G298 Q300 E301 N335 S338 F349 R352 E380
• Binding residue (residue number reindexed from 1): Y251 N255 I259 R295 R296 G298 Q300 E301 N335 S338 F349 R352 E380
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): K176
• Catalytic site (residue number reindexed from 1): K176

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:3buz, PDBe:3buz, PDBj:3buz
• PDBsum: 3buz
• PubMed: 18490658
• UniProt: Q46220