Structure of PDB 3ec7 Chain D Binding Site BS01

Receptor Information
>3ec7 Chain D (length=336) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTLKAGIVGIGMIGSDHLRRLANTVSGVEVVAVCDIVAGRAQAALDKYAI
EAKDYNDYHDLINDKDVEVVIITASNEAHADVAVAALNANKYVFCEKPLA
VTAADCQRVIEAEQKNGKRMVQIGFMRRYDKGYVQLKNIIDSGEIGQPLM
VHGRHYNASTVPEYKTPQAIYETLIHEIDVMHWLLNEDYKTVKVYFPRQS
SLVTTLRDPQLVVMETTSGINIVVEVFVNCQYGYDIHCDVTGEKGMAELP
TVASAAVRKAAKYSTDILVDWKQRFIDAYDIEFQDFFDRLNAGLPPAGPT
SWDGYLAAVTADACVKSQETGNTEIVELPSKPDFYK
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 chain3ec7 Chain D Residue 400 [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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PDB3ec7 Crystal Structure of Putative Dehydrogenase from Salmonella typhimurium LT2
Resolution2.15 Å
Binding residue
(original residue number in PDB)		V8 G11 M12 I13 D35 I36 R40 T73 A74 S75 N76 H79 E96 K97 M126 Y279
Binding residue
(residue number reindexed from 1)		V8 G11 M12 I13 D35 I36 R40 T73 A74 S75 N76 H79 E96 K97 M126 Y279
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K97 H176
Catalytic site (residue number reindexed from 1) K97 H176
Enzyme Commision number 1.1.1.18: inositol 2-dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0050112 inositol 2-dehydrogenase (NAD+) activity
Biological Process
GO:0019310 inositol catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3ec7, PDBe:3ec7, PDBj:3ec7
PDBsum3ec7
PubMed
UniProtQ8ZK57|IOLG_SALTY Inositol 2-dehydrogenase (Gene Name=iolG)

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