Structure of PDB 8idr Chain A Binding Site BS01

Receptor Information
>8idr Chain A (length=146) Species: 196627 (Corynebacterium glutamicum ATCC 13032) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGKILLLNGPNLNMLGKREPDIYGHDTLEDVVALATAEAAKHGLEVEALQ
SNHEGELIDALHNARGTHIGCVINPGGLTHTSVALLDAVKASELPTVEVH
ISNPHAREEFRHHSYISLAAVSVIAGAGIQGYRFAVDILANLKKLE
Ligand information
Ligand IDFLC
InChIInChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
InChIKeyKRKNYBCHXYNGOX-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
OpenEye OEToolkits 1.5.0C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
ACDLabs 10.04O=C([O-])CC(O)(C([O-])=O)CC(=O)[O-]
FormulaC6 H5 O7
NameCITRATE ANION
ChEMBL
DrugBank
ZINC
PDB chain8idr Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8idr Structural and Biochemical Analysis of 3-Dehydroquinate Dehydratase from Corynebacterium glutamicum.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R19 Y24 N75 G77 H81 H101 I102 S103
Binding residue
(residue number reindexed from 1)		R18 Y23 N74 G76 H80 H100 I101 S102
Annotation score1
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8idr, PDBe:8idr, PDBj:8idr
PDBsum8idr
PubMed38151830
UniProtO52377|AROQ_CORGL 3-dehydroquinate dehydratase (Gene Name=aroQ)

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