Structure of PDB 4clm Chain B Binding Site BS01

Receptor Information
>4clm Chain B (length=251) 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
TMSMAKEGVISRLAGEVFGSAATFGAVKQASAPGQIAVNDLRSVLMILHN
A
Ligand information
Ligand IDWPL
InChIInChI=1S/C8H14O5/c1-4-2-8(13,7(11)12)3-5(9)6(4)10/h4-6,9-10,13H,2-3H2,1H3,(H,11,12)/t4-,5+,6+,8-/m0/s1
InChIKeyNMVUNDOHFYILSF-FJDLHZNMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CC(CC(C1O)O)(C(=O)O)O
OpenEye OEToolkits 2.0.6C[C@H]1C[C@](C[C@H]([C@@H]1O)O)(C(=O)O)O
CACTVS 3.385C[CH]1C[C](O)(C[CH](O)[CH]1O)C(O)=O
CACTVS 3.385C[C@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
FormulaC8 H14 O5
Name(1~{S},3~{S},4~{R},5~{R})-3-methyl-1,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain4clm Chain B 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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PDB4clm Irreversible covalent modification of type I dehydroquinase with a stable Schiff base.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		E46 R48 R82 K170 M205 R213 F225 S232 A233 Q236
Binding residue
(residue number reindexed from 1)		E45 R47 R81 K169 M204 R212 F224 S231 A232 Q235
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:4clm, PDBe:4clm, PDBj:4clm
PDBsum4clm
PubMed25370445
UniProtP24670|AROD_SALTI 3-dehydroquinate dehydratase (Gene Name=aroD)

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