Structure of PDB 4cnp Chain B Binding Site BS01

Receptor Information
>4cnp Chain B (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 ID9C4
InChIInChI=1S/C7H12O7/c8-2-1-7(14,6(12)13)5(11)4(10)3(2)9/h2-5,8-11,14H,1H2,(H,12,13)/t2-,3+,4-,5+,7-/m1/s1
InChIKeyOLBQNCISLUABGO-LNHNIDQWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1C(C(C(C(C1(C(=O)O)O)O)O)O)O
CACTVS 3.385O[CH]1C[C](O)([CH](O)[CH](O)[CH]1O)C(O)=O
ACDLabs 12.01O=C(O)C1(O)CC(O)C(O)C(O)C1O
OpenEye OEToolkits 1.7.6C1[C@H]([C@@H](C([C@@H]([C@]1(C(=O)O)O)O)O)O)O
CACTVS 3.385O[C@@H]1C[C@@](O)([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
FormulaC7 H12 O7
Name(2S)-2-HYDROXY-3-EPIQUINIC ACID
ChEMBL
DrugBank
ZINC
PDB chain4cnp Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cnp Mechanistic Insight Into the Reaction Catalyzed by Type I Dehydroquinase
Resolution1.15 Å
Binding residue
(original residue number in PDB)		E46 R48 R82 K170 M203 M205 R213 F225 S232 A233 Q236
Binding residue
(residue number reindexed from 1)		E46 R48 R82 K170 M203 M205 R213 F225 S232 A233 Q236
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E86 H143 K170
Catalytic site (residue number reindexed from 1) E86 H143 K170
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:4cnp, PDBe:4cnp, PDBj:4cnp
PDBsum4cnp
PubMed
UniProtP24670|AROD_SALTI 3-dehydroquinate dehydratase (Gene Name=aroD)

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