Structure of PDB 3tnl Chain A Binding Site BS02

Receptor Information
>3tnl Chain A (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 IDSKM
InChIInChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
InChIKeyJXOHGGNKMLTUBP-HSUXUTPPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.5.0C1C(C(C(C=C1C(=O)O)O)O)O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
CACTVS 3.341O[CH]1CC(=C[CH](O)[CH]1O)C(O)=O
ACDLabs 10.04O=C(O)C1=CC(O)C(O)C(O)C1
FormulaC7 H10 O5
Name(3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID;
SHIKIMATE
ChEMBLCHEMBL290345
DrugBank
ZINCZINC000003860720
PDB chain3tnl Chain A Residue 293 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		S26 S28 N71 S73 K77 N98 D113 Q268
Binding residue
(residue number reindexed from 1)		S23 S25 N68 S70 K74 N95 D110 Q265
Annotation score5
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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