Structure of PDB 5jy8 Chain B Binding Site BS04

Receptor Information
>5jy8 Chain B (length=367) Species: 83334 (Escherichia coli O157:H7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAPNRFFFMSPYRSFTTSGCFARFDEPAVNGDSPDSPFQQKLAALFADAK
AQGIKNPVMVGAIPFDPRQPSSLYIPESWQSFSRQEKQASQSLNVVERQA
IPEQTTFEQMVARAAALTATPQVDKVVLSRLIDITTDAAIDSGVLLERLI
AQNPVSYNFHVPLADGGVLLGASPELLLRKDGEFSSIPLAGSARRQPDEV
LDREAGNRLLASEKDRHEHELVTQAMKEVLRERSSELHVPSSPQLITTPT
LWHLATPFEGKANSQENALTLACLLHPTPALSGFPHQAATQVIAELEPFD
RELFGGIVGWCDSEGNGEWVVTIRCAKLRENQVRLFAGAGIVPASSPLGE
WRETGVKLSTMLNVFGL
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 chain5jy8 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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PDB5jy8 An Open and Shut Case: The Interaction of Magnesium with MST Enzymes.
Resolution2.942 Å
Binding residue
(original residue number in PDB)		E197 L212 A213 S215 E241 H276 L304 I346 R347 A360 G361 G363 E376 K380
Binding residue
(residue number reindexed from 1)		E175 L189 A190 S192 E218 H253 L281 I323 R324 A337 G338 G340 E353 K357
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) K125 E175 A190 E218 H253 A280 F304 R324 G340 E353 K357
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:5jy8, PDBe:5jy8, PDBj:5jy8
PDBsum5jy8
PubMed27373320
UniProtP0AEJ3|ENTC_ECO57 Isochorismate synthase EntC (Gene Name=entC)

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