Structure of PDB 4h03 Chain A Binding Site BS01

Receptor Information
>4h03 Chain A (length=414) Species: 1502 (Clostridium perfringens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAFIERPEDFLKDKENAIQWEKKEAERVEKNLDTLEKEALELYKKDSEQI
SNYSQTRQYFYDYQIESNPREKEYKNLRNAISKNKIDKPINVYYFESPEK
FAFNKEIRTENQNEISLEKFNELKETIQDKLFKQDGFKDVSLYEPGNGDE
KPTPLLIHLKLPKNTGMLPYINSNDVKTLIEQDYSIKIDKIVRIVIEGKQ
YIKAEASIVNSLDFKDDVSKGDLWGKENYSDWSNKLTPNELADVNDYMRG
GYTAINNYLISNGPLNNPNPELDSKVNNIENALKLTPIPSNLIVYRRSGP
QEFGLTLTSPEYDFNKIENIDAFKEKWEGKVITYPNFISTSIGSVNMSAF
AKRKIILRINIPKDSPGAYLSAIPGYAGEYEVLLNHGSKFKINKVDSYKD
GTVTKLILDATLIN
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 chain4h03 Chain A Residue 501 [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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PDB4h03 Arginine ADP-ribosylation mechanism based on structural snapshots of iota-toxin and actin complex
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Y251 R295 R296 G298 Q300 E301 N335 T339 R352 E380
Binding residue
(residue number reindexed from 1)		Y252 R296 R297 G299 Q301 E302 N336 T340 R353 E381
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K176
Catalytic site (residue number reindexed from 1) K177
Enzyme Commision number 2.4.2.31: NAD(+)--protein-arginine ADP-ribosyltransferase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Cellular Component
External links
PDB RCSB:4h03, PDBe:4h03, PDBj:4h03
PDBsum4h03
PubMed23382240
UniProtQ46220

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