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Structure of PDB 1giq Chain A Binding Site BS01

Receptor Information
>1giq Chain A (length=411) Species: 1502 (Clostridium perfringens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IERPEDFLKDKENAIQWEKKEAERVEKNLDTLEKEALELYKKDSEQISNY
SQTRQYFYDYQIESNPREKEYKNLRNAISKNKIDKPINVYYFESPEKFAF
NKEIRTENQNEISLEKFNELKETIQDKLFKQDGFKDVSLYEPGNGDEKPT
PLLIHLKLPKNTGMLPYINSNDVKTLIEQDYSIKIDKIVRIVIEGKQYIK
AEASIVNSLDFKDDVSKGDLWGKENYSDWSNKLTPNELADVNDYMRGGYT
AINNYLISNGPLNNPNPELDSKVNNIENALKLTPIPSNLIVYRRSGPQEF
GLTLTSPEYDFNKIENIDAFKEKWEGKVITYPNFISTSIGSVNMSAFAKR
KIILRINIPKDSPGAYLSAIPGYAGEYEVLLNHGSKFKINKVDSYKDGTV
TKLILDATLIN
Ligand information
Ligand IDNAI
InChIInChI=1S/C21H29N7O14P2/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/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(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)O)N
CACTVS 3.341NC(=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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(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)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain1giq Chain A Residue 500 [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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PDB1giq Crystal Structure and Site-directed Mutagenesis of Enzymatic Components from Clostridium perfringens Iota-toxin
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I259 R295 R296 Q300 E301 N335 S338 F349 R352 E380
Binding residue
(residue number reindexed from 1)		I257 R293 R294 Q298 E299 N333 S336 F347 R350 E378
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K176
Catalytic site (residue number reindexed from 1) K174
Enzyme Commision number ?
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

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