Structure of PDB 5jxz Chain B Binding Site BS03

Receptor Information
>5jxz Chain B (length=369) Species: 83334 (Escherichia coli O157:H7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLAPNRFFFMSPYRSFTTSGCFARFDEPAVNGDSPDSPFQQKLAALFAD
AKAQGIKNPVMVGAIPFDPRQPSSLYIPESWQSFSRQEKQASARSQSLNV
VERQAIPEQTTFEQMVARAAALTATPQVDKVVLSRLIDITTDAAIDSGVL
LERLIAQNPVSYNFHVPLADGGVLLGASPELLLRKDGERFSSIPLAGSAR
RQPDEVLDREAGNRLLASEKDRHEHELVTQAMKEVLRSSELHVPSSPQLI
TTPTLWHLATPFEGKAQENALTLACLLHPTPALSGFPHQAATQVIAELEP
FDRELFGGIVGWCDSEGNGEWVVTIRCAKLRENQVRLFAGAGIVPASSPL
GEWRETGVKLSTMLNVFGL
Ligand information
Ligand IDISJ
InChIInChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1
InChIKeyWTFXTQVDAKGDEY-HTQZYQBOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O
CACTVS 3.370O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O
CACTVS 3.370O[CH]1C=CC(=C[CH]1OC(=C)C(O)=O)C(O)=O
ACDLabs 12.01O=C(O)C1=CC(O/C(C(=O)O)=C)C(O)C=C1
OpenEye OEToolkits 1.7.2C=C(C(=O)O)OC1C=C(C=CC1O)C(=O)O
FormulaC10 H10 O6
Name(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid;
Chorismic Acid
ChEMBL
DrugBank
ZINCZINC000003869471
PDB chain5jxz Chain B Residue 403 [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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PDB5jxz An Open and Shut Case: The Interaction of Magnesium with MST Enzymes.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		E197 L212 G214 S215 E241 A303 I346 R347 A360 G361 A362 E376 K380
Binding residue
(residue number reindexed from 1)		E180 L195 G197 S198 E224 A282 I325 R326 A339 G340 A341 E355 K359
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K147 E197 A213 E241 H276 A303 F327 R347 G363 E376 K380
Catalytic site (residue number reindexed from 1) K130 E180 A196 E224 H257 A282 F306 R326 G342 E355 K359
Enzyme Commision number 5.4.4.2: isochorismate synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0008909 isochorismate synthase activity
GO:0016853 isomerase activity
GO:0046872 metal ion binding
Biological Process
GO:0009058 biosynthetic process
GO:0009239 enterobactin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5jxz, PDBe:5jxz, PDBj:5jxz
PDBsum5jxz
PubMed27373320
UniProtP0AEJ3|ENTC_ECO57 Isochorismate synthase EntC (Gene Name=entC)

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