Structure of PDB 3m7w Chain E Binding Site BS01

Receptor Information
>3m7w Chain E (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 IDDQA
InChIInChI=1S/C7H10O6/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-,5+,7-/m1/s1
InChIKeyWVMWZWGZRAXUBK-SYTVJDICSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH]1C[C](O)(CC(=O)[CH]1O)C(O)=O
ACDLabs 10.04O=C1C(O)C(O)CC(O)(C(=O)O)C1
OpenEye OEToolkits 1.5.0C1C(C(C(=O)CC1(C(=O)O)O)O)O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)O
CACTVS 3.341O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O
FormulaC7 H10 O6
Name1,3,4-TRIHYDROXY-5-OXO-CYCLOHEXANECARBOXYLIC ACID;
3-DEHYDROQUINIC ACID
ChEMBL
DrugBankDB03868
ZINCZINC000004095505
PDB chain3m7w Chain E Residue 253 [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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PDB3m7w Insights into the mechanism of type I dehydroquinate dehydratases from structures of reaction intermediates.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		E46 R48 R82 H143 K170 R213 F225 S232 A233 Q236
Binding residue
(residue number reindexed from 1)		E45 R47 R81 H142 K169 R212 F224 S231 A232 Q235
Annotation score5
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:3m7w, PDBe:3m7w, PDBj:3m7w
PDBsum3m7w
PubMed21087925
UniProtP58687|AROD_SALTY 3-dehydroquinate dehydratase (Gene Name=aroD)

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