Structure of PDB 4guj Chain A Binding Site BS01

Receptor Information
>4guj Chain A (length=251) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTVTVRDLVVGEGAPKIIVSLMGKTITDVKSEALAYREADFDILEWRVDH
FANVTTAESVLEAAGAIREIITDKPLLFTFRSAKEGGEQALTTGQYIDLN
RAAVDSGLVDMIDLELFTGDDEVKATVGYAHQHNVAVIMSNHDFHKTPAA
EEIVQRLRKMQELGADIPKIAVMPQTKADVLTLLTATVEMQERYADRPII
TMSMSKTGVISRLAGEVFGSAATFGAVKKASAPGQISVADLRTVLTILHQ
A
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 chain4guj Chain A Residue 301 [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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PDB4guj Crystal structures of type I dehydroquinate dehydratase in complex with quinate and shikimate suggest a novel mechanism of schiff base formation.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		E46 R48 R82 H143 R213 F225 S232 A233 Q236
Binding residue
(residue number reindexed from 1)		E45 R47 R81 H142 R212 F224 S231 A232 Q235
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=3.05,Kd=0.9mM
Enzymatic activity
Catalytic site (original residue number in PDB) E86 H143 K170
Catalytic site (residue number reindexed from 1) E85 H142 K169
Enzyme Commision number 4.2.1.10: 3-dehydroquinate dehydratase.
Gene Ontology
Molecular Function
GO:0003855 3-dehydroquinate dehydratase activity
GO:0016829 lyase activity
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0009423 chorismate biosynthetic process
GO:0046279 3,4-dihydroxybenzoate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4guj, PDBe:4guj, PDBj:4guj
PDBsum4guj
PubMed24437575
UniProtP58687|AROD_SALTY 3-dehydroquinate dehydratase (Gene Name=aroD)

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