Structure of PDB 1j2y Chain A Binding Site BS01

Receptor Information
>1j2y Chain A (length=158) Species: 210 (Helicobacter pylori) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKILVIQGPNLNMLGHRDPRLYGMVTLDQIHEIMQTFVKQGNLDVELEFF
QTNFEGEIIDKIQESVGSDYEGIIINPGAFSHTSIAIADAIMLAGKPVIE
VHLTNIQAREEFRKNSYTGAACGGVIMGFGPLGYNMALMAMVNILAEMKA
FQEAQKNN
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 chain1j2y Chain A Residue 219 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1j2y Crystal structure of the type II 3-dehydroquinase from Helicobacter pylori
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Y22 N76 G78 H82 H102 L103 T104 R113
Binding residue
(residue number reindexed from 1)		Y22 N76 G78 H82 H102 L103 T104 R113
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) P9 N10 R17 Y22 N76 A79 E100 H102 R109
Catalytic site (residue number reindexed from 1) P9 N10 R17 Y22 N76 A79 E100 H102 R109
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:0019631 quinate catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1j2y, PDBe:1j2y, PDBj:1j2y
PDBsum1j2y
PubMed12784220
UniProtQ48255|AROQ_HELPY 3-dehydroquinate dehydratase (Gene Name=aroQ)

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