Structure of PDB 4cno Chain A Binding Site BS01

Receptor Information
>4cno Chain A (length=247) 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]
KTVTVKNLIIGEGMPKIIVSLMGRDINSVKAEALAYREATFDILEWRVDH
FMDIASTQSVLTAARVIRDAMPDIPLLFTFRSAKEGGEQTITTQHYLTLN
RAAIDSGLVDMIDLELFTGDADVKATVDYAHAHNVYVVMSNHDFHQTPSA
EEMVLRLRKMQALGADIPKIAVMPQSKHDVLTLLTATLEMQQHYADRPVI
TMSMAKEGVISRLAGEVFGSAATFGAVKPGQIAVNDLRSVLMILHNA
Ligand information
Ligand ID9PY
InChIInChI=1S/C8H12O6/c1-3-5(10)6(11)4(9)2-8(3,14)7(12)13/h3-4,6,9,11,14H,2H2,1H3,(H,12,13)/t3-,4+,6-,8+/m0/s1
InChIKeyYHBCRPWBCJOXAZ-MIZGGHSWSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1C(C(O)(C(=O)O)CC(O)C1O)C
CACTVS 3.385C[CH]1C(=O)[CH](O)[CH](O)C[C]1(O)C(O)=O
CACTVS 3.385C[C@H]1C(=O)[C@@H](O)[C@H](O)C[C@]1(O)C(O)=O
OpenEye OEToolkits 1.9.2CC1C(=O)C(C(CC1(C(=O)O)O)O)O
OpenEye OEToolkits 1.9.2C[C@H]1C(=O)[C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O
FormulaC8 H12 O6
Name(2R)-2-METHYL-3-DEHYDROQUINIC ACID
ChEMBL
DrugBank
ZINCZINC000213028285
PDB chain4cno Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4cno Insights into substrate binding and catalysis in bacterial type I dehydroquinase.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		S21 E46 R48 R213 F225 Q236
Binding residue
(residue number reindexed from 1)		S20 E45 R47 R212 F224 Q231
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) E86 H143 K170
Catalytic site (residue number reindexed from 1) E85 H142 K169
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:4cno, PDBe:4cno, PDBj:4cno
PDBsum4cno
PubMed24957267
UniProtP24670|AROD_SALTI 3-dehydroquinate dehydratase (Gene Name=aroD)

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