Structure of PDB 8idu Chain B Binding Site BS01

Receptor Information
>8idu Chain B (length=143) Species: 196627 (Corynebacterium glutamicum ATCC 13032) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGKILLLNGPNLNMLGKAEPDIYGHDTLEDVVALATAEAAKHGLEVEALQ
SNHEGELIDALHNARGTHIGCVINPGGLTHTSVALLDAVKASELPTVEVH
ISNPHAREEFRHHSYISLAAVSVIAGAGIQGYRFAVDILANLK
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 chain8idu Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8idu Structural and Biochemical Analysis of 3-Dehydroquinate Dehydratase from Corynebacterium glutamicum.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y24 N75 G77 G78 H81 H101 I102 S103 R112
Binding residue
(residue number reindexed from 1)		Y23 N74 G76 G77 H80 H100 I101 S102 R111
Annotation score5
Enzymatic activity
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:8idu, PDBe:8idu, PDBj:8idu
PDBsum8idu
PubMed38151830
UniProtO52377|AROQ_CORGL 3-dehydroquinate dehydratase (Gene Name=aroQ)

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