Structure of PDB 3tnl Chain C Binding Site BS01

Receptor Information
>3tnl Chain C (length=289) Species: 169963 (Listeria monocytogenes EGD-e) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKITERITGHTELIGLIATPIRHSLSPTMHNEAFAKLGLDYVYLAFEVGD
KELKDVVQGFRAMNLRGWNVSMPNKTNIHKYLDKLSPAAELVGAVNTVVN
DDGVLTGHITDGTGYMRALKEAGHDIIGKKMTICGAGGAATAICIQAALD
GVKEISIFNRKDDFYANAEKTVEKINSKTDCKAQLFDIEDHEQLRKEIAE
SVIFTNATGVGMKPFEGETLLPSADMLRPELIVSDVVYKPTKTRLLEIAE
EQGCQTLNGLGMMLWQGAKAFEIWTHKEMPVDYIKEILF
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 C 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)		M74 G137 G139 G140 A141 N161 R162 D164 F166 T210 V212 M214 V238 Y240 M264 M265
Binding residue
(residue number reindexed from 1)		M72 G135 G137 G138 A139 N159 R160 D162 F164 T208 V210 M212 V236 Y238 M262 M263
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

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Molecular Function
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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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