Structure of PDB 4h0x Chain A Binding Site BS01

Receptor Information
>4h0x Chain A (length=413) Species: 1502 (Clostridium perfringens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFIERPEDFLKDKENAIQWEKKEAERVEKNLDTLEKEALELYKKDSEQIS
NYSQTRQYFYDYQIESNPREKEYKNLRNAISKNKIDKPINVYYFESPEKF
AFNKEIRTENQNEISLEKFNELKETIQDKLFKQDGFKDVSLYEPGNGDEK
PTPLLIHLKLPKNTGMLPYINSNDVKTLIEQDYSIKIDKIVRIVIEGKQY
IKAEASIVNSLDFKDDVSKGDLWGKENYSDWSNKLTPNELADVNDYMRGG
YTAINNYLISNGPLNNPNPELDSKVNNIENALKLTPIPSNLIVYRRSGPQ
EFGLTLTSPEYDFNKIENIDAFKEKWEGKVITYPNFISTSIGSVNMSAFA
KRKIILRINIPKDSPGAYLSAIPGYAGEYAVLLNHGSKFKINKVDSYKDG
TVTKLILDATLIN
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 chain4h0x 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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PDB4h0x Arginine ADP-ribosylation mechanism based on structural snapshots of iota-toxin and actin complex
Resolution2.33 Å
Binding residue
(original residue number in PDB)		Y251 I259 R295 R296 G298 Q300 E301 N335 S338 T339 F349
Binding residue
(residue number reindexed from 1)		Y251 I259 R295 R296 G298 Q300 E301 N335 S338 T339 F349
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K176
Catalytic site (residue number reindexed from 1) K176
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:4h0x, PDBe:4h0x, PDBj:4h0x
PDBsum4h0x
PubMed23382240
UniProtQ46220

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