Structure of PDB 3pgj Chain C Binding Site BS01

Receptor Information
>3pgj Chain C (length=264) Species: 243277 (Vibrio cholerae O1 biovar El Tor str. N16961) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDQYAVFGNPINHSKSPFIHTLFARQTQQSMIYTAQCVPVDGFTEAAKHF
FAQGGRGCNVTVPFKEEAYRFADRLTERARLAGAVNTLKKLDDGEILGDN
TDGEGLVQDLLAQQVLLKGATILLIGAGGAARGVLKPLLDQQPASITVTN
RTFAKAEQLAELVAAYGEVKAQAFEQLKQSYDVIINSTSPAIDPVIFSSR
SVCYDMMYGKGYTVFNQWARQHGCAQAIDGLGMLVGQAAESFMLWRGLRP
GTKQILRELRKNLE
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 chain3pgj Chain C Residue 279 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pgj 2.49 Angstrom resolution crystal structure of shikimate 5-dehydrogenase (aroE) from Vibrio cholerae O1 biovar eltor str. N16961 in complex with shikimate
Resolution2.49 Å
Binding residue
(original residue number in PDB)		S18 S20 N63 T65 K69 N90 D106 Q248
Binding residue
(residue number reindexed from 1)		S14 S16 N59 T61 K65 N86 D102 Q237
Annotation score5
Enzymatic activity
Enzyme Commision number 1.1.1.25: shikimate dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0003674 molecular_function
GO:0004764 shikimate 3-dehydrogenase (NADP+) activity
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
Biological Process
GO:0008150 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
Cellular Component
GO:0005575 cellular_component
GO:0005829 cytosol

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3pgj, PDBe:3pgj, PDBj:3pgj
PDBsum3pgj
PubMed
UniProtQ9KVT3|AROE_VIBCH Shikimate dehydrogenase (NADP(+)) (Gene Name=aroE)

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