Structure of PDB 4iuo Chain A Binding Site BS01

Receptor Information
>4iuo Chain A (length=259) 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]
NLYFQSNAMKTVTVRDLVVGEGAPKIIVSLMGKTITDVKSEALAYREADF
DILEWRVDHFANVTTAESVLEAAGAIREIITDKPLLFTFRSAKEGGEQAL
TTGQYIDLNRAAVDSGLVDMIDLELFTGDDEVKATVGYAHQHNVAVIMSN
HDFHKTPAAEEIVQRLRKMQELGADIPMIAVMPQTKADVLTLLTATVEMQ
ERYADRPIITMSMSKTGVISRLAGEVFGSAATFGAVKKASAPGQISVADL
RTVLTILHQ
Ligand information
Ligand IDQIC
InChIInChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
InChIKeyAAWZDTNXLSGCEK-WYWMIBKRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O
ACDLabs 11.02O=C(O)C1(O)CC(O)C(O)C(O)C1
OpenEye OEToolkits 1.7.0C1C(C(C(CC1(C(=O)O)O)O)O)O
CACTVS 3.352O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
CACTVS 3.352O[CH]1C[C](O)(C[CH](O)[CH]1O)C(O)=O
FormulaC7 H12 O6
Name(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid;
Quinic acid
ChEMBLCHEMBL465398
DrugBank
ZINCZINC000100009542
PDB chain4iuo 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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PDB4iuo Crystal structures of type I dehydroquinate dehydratase in complex with quinate and shikimate suggest a novel mechanism of schiff base formation.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		E46 R48 R82 H143 R213 F225 S232 A233 Q236
Binding residue
(residue number reindexed from 1)		E54 R56 R90 H151 R221 F233 S240 A241 Q244
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=3.64,Kd=0.23mM
Enzymatic activity
Catalytic site (original residue number in PDB) E86 H143 M170
Catalytic site (residue number reindexed from 1) E94 H151 M178
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:4iuo, PDBe:4iuo, PDBj:4iuo
PDBsum4iuo
PubMed24437575
UniProtP58687|AROD_SALTY 3-dehydroquinate dehydratase (Gene Name=aroD)

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