Structure of PDB 4gug Chain B Binding Site BS01

Receptor Information
>4gug Chain B (length=245) 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]
TVTVRDLVVGEGAPKIIVSLMGKTITDVKSEALAYREADFDILEWRVDHF
ANVTTAESVLEAAGAIREIITDKPLLFTFRSAEQALTTGQYIDLNRAAVD
SGLVDMIDLELFTGDDEVKATVGYAHQHNVAVIMSNHDFHKTPAAEEIVQ
RLRKMQELGADIPKIAVMPQTKADVLTLLTATVEMQERYADRPIITMSMS
KTGVISRLAGEVFGSAATFGAVKKASAPGQISVADLRTVLTILHQ
Ligand information
Ligand ID3DS
InChIInChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1
InChIKeySLWWJZMPHJJOPH-PHDIDXHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1C(C(C(=O)C=C1C(=O)O)O)O
CACTVS 3.370O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O
CACTVS 3.370O[CH]1CC(=CC(=O)[CH]1O)C(O)=O
ACDLabs 12.01O=C1C=C(C(=O)O)CC(O)C1O
OpenEye OEToolkits 1.7.6C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O
FormulaC7 H8 O5
Name(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid;
3-dehydroshikimate
ChEMBL
DrugBankDB04347
ZINCZINC000100018238
PDB chain4gug Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gug Reassessing the type I dehydroquinate dehydratase catalytic triad: Kinetic and structural studies of Glu86 mutants.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		E46 R48 R82 K170 M203 R213 F225 A233 Q236
Binding residue
(residue number reindexed from 1)		E44 R46 R80 K164 M197 R207 F219 A227 Q230
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H143 K170
Catalytic site (residue number reindexed from 1) H137 K164
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:4gug, PDBe:4gug, PDBj:4gug
PDBsum4gug
PubMed23341204
UniProtP58687|AROD_SALTY 3-dehydroquinate dehydratase (Gene Name=aroD)

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