Structure of PDB 3t4e Chain B Binding Site BS01

Receptor Information
>3t4e Chain B (length=283) Species: 90371 (Salmonella enterica subsp. enterica serovar Typhimurium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPYTYMAFEVDNTTFASAI
EGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRG
YNTDGTGHIRAIKESGFDMRGKTMVLLGAGGAATAIGAQAAIEGIKEIKL
FNRKDDFFEKAVAFAKRVNENTDCVVTVTDLADQHAFTEALASADILTNG
TKVGMKPLENESLIGDVSLLRPELLVTECVYNPHMTKLLQQAQQAGCKTI
DGYGMLLWQGAEQFELWTGKAFPLDYVKQVMGF
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 chain3t4e Chain B Residue 289 [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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PDB3t4e 1.95 Angstrom Crystal Structure of Shikimate 5-dehydrogenase (AroE) from Salmonella enterica subsp. enterica serovar Typhimurium in Complex with NAD.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G131 G133 G134 A135 N155 R156 D158 F160 T204 K205 V206 M208 C232 Y234 M258 L259
Binding residue
(residue number reindexed from 1)		G128 G130 G131 A132 N152 R153 D155 F157 T201 K202 V203 M205 C229 Y231 M255 L256
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.282: quinate/shikimate dehydrogenase [NAD(P)(+)].
Gene Ontology
Molecular Function
GO:0004764 shikimate 3-dehydrogenase (NADP+) activity
GO:0016491 oxidoreductase activity
GO:0030266 quinate 3-dehydrogenase (NAD+) activity
GO:0052733 quinate 3-dehydrogenase (NADP+) activity
GO:0052734 shikimate 3-dehydrogenase (NAD+) activity
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0009423 chorismate biosynthetic process
GO:0019632 shikimate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3t4e, PDBe:3t4e, PDBj:3t4e
PDBsum3t4e
PubMed
UniProtQ8ZPR4|YDIB_SALTY Quinate/shikimate dehydrogenase (Gene Name=ydiB)

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