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Structure of PDB 3tnl Chain D Binding Site BS01

Receptor Information
>3tnl Chain D (length=288) Species: 169963 (Listeria monocytogenes EGD-e) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KITERITGHTELIGLIATPIRHSLSPTMHNEAFAKLGLDYVYLAFEVGDK
ELKDVVQGFRAMNLRGWNVSMPNKTNIHKYLDKLSPAAELVGAVNTVVND
DGVLTGHITDGTGYMRALKEAGHDIIGKKMTICGAGGAATAICIQAALDG
VKEISIFNRKDDFYANAEKTVEKINSKTDCKAQLFDIEDHEQLRKEIAES
VIFTNATGVGMKPFEGETLLPSADMLRPELIVSDVVYKPTKTRLLEIAEE
QGCQTLNGLGMMLWQGAKAFEIWTHKEMPVDYIKEILF
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 chain3tnl Chain D Residue 292 [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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PDB3tnl 1.45 Angstrom Crystal Structure of Shikimate 5-dehydrogenase from Listeria monocytogenes in Complex with Shikimate and NAD.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		G137 G139 G140 A141 N161 R162 D164 F166 T210 V212 M214 F217 L222 V238 Y240 G261 M264 M265
Binding residue
(residue number reindexed from 1)		G134 G136 G137 A138 N158 R159 D161 F163 T207 V209 M211 F214 L219 V235 Y237 G258 M261 M262
Annotation score3
Enzymatic activity
Enzyme Commision number 1.1.1.25: shikimate dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0004764 shikimate 3-dehydrogenase (NADP+) activity
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
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:3tnl, PDBe:3tnl, PDBj:3tnl
PDBsum3tnl
PubMed
UniProtQ8Y9N5|AROE_LISMO Shikimate dehydrogenase (NADP(+)) (Gene Name=aroE)

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