Structure of PDB 8b2c Chain AAA Binding Site BS01

Receptor Information
>8b2c Chain AAA (length=252) Species: 90370 (Salmonella enterica subsp. enterica serovar Typhi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKTVTVKNLIIGEGMPKIIVSLMGRDINSVKAEALAYREATFDILEWRVD
HFMDIASTQSVLTAARVIRDAMPDIPLLFTFRSAKEGGEQTITTQHYLTL
NRAAIDSGLVDMIDLELFTGDADVKATVDYAHAHNVYVVMSNHDFHQTPS
AEEMVLRLRKMQALGADIPKIAVMPQSKHDVLTLLTATLEMQQHYADRPV
ITMSMAKEGVISRLAGEVFGSAATFGAVKQASAPGQIAVNDLRSVLMILH
NA
Ligand information
Ligand IDOVU
InChIInChI=1S/C7H10O6/c8-2-1-7(12,6(10)11)5-4(13-5)3(2)9/h2-5,8-9,12H,1H2,(H,10,11)/t2-,3+,4+,5+,7-/m1/s1
InChIKeyASWQMJLBZXDZCM-WPCLBDJUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0C1[C@H]([C@@H]([C@H]2[C@@H]([C@]1(C(=O)O)O)O2)O)O
CACTVS 3.385O[C@@H]1C[C@@](O)([C@H]2O[C@H]2[C@H]1O)C(O)=O
CACTVS 3.385O[CH]1C[C](O)([CH]2O[CH]2[CH]1O)C(O)=O
OpenEye OEToolkits 3.1.0.0C1C(C(C2C(C1(C(=O)O)O)O2)O)O
FormulaC7 H10 O6
Name(1~{S},2~{R},4~{R},5~{S},6~{S})-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8b2c Chain AAA Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8b2c Quinate-based ligands for irreversible inactivation of the bacterial virulence factor DHQ1 enzyme-A molecular insight.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		E46 R48 H143 K170 M205 R213 F225 A233 Q236
Binding residue
(residue number reindexed from 1)		E46 R48 H143 K170 M205 R213 F225 A233 Q236
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:0046279 3,4-dihydroxybenzoate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8b2c, PDBe:8b2c, PDBj:8b2c
PDBsum8b2c
PubMed36762206
UniProtP24670|AROD_SALTI 3-dehydroquinate dehydratase (Gene Name=aroD)

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