Structure of PDB 5jy8 Chain B Binding Site BS01

Receptor Information

>5jy8 Chain B (length=367) Species: 83334 (Escherichia coli O157:H7)

LAPNRFFFMSPYRSFTTSGCFARFDEPAVNGDSPDSPFQQKLAALFADAK
AQGIKNPVMVGAIPFDPRQPSSLYIPESWQSFSRQEKQASQSLNVVERQA
IPEQTTFEQMVARAAALTATPQVDKVVLSRLIDITTDAAIDSGVLLERLI
AQNPVSYNFHVPLADGGVLLGASPELLLRKDGEFSSIPLAGSARRQPDEV
LDREAGNRLLASEKDRHEHELVTQAMKEVLRERSSELHVPSSPQLITTPT
LWHLATPFEGKANSQENALTLACLLHPTPALSGFPHQAATQVIAELEPFD
RELFGGIVGWCDSEGNGEWVVTIRCAKLRENQVRLFAGAGIVPASSPLGE
WRETGVKLSTMLNVFGL

Ligand information

• Ligand ID: FE
• InChI: InChI=1S/Fe/q+3
• InChIKey: VTLYFUHAOXGGBS-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: [Fe+3]
• Formula: Fe
• Name: FE (III) ION
• DrugBank: DB13949
• PDB chain: 5jy8 Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5jy8 An Open and Shut Case: The Interaction of Magnesium with MST Enzymes.
• Resolution: 2.942 Å
• Binding residue (original residue number in PDB): L16 D163
• Binding residue (residue number reindexed from 1): L1 D141
• Annotation score: 1

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

External links

• PDB: RCSB:5jy8, PDBe:5jy8, PDBj:5jy8
• PDBsum: 5jy8
• PubMed: 27373320
• UniProt: P0AEJ3|ENTC_ECO57 Isochorismate synthase EntC (Gene Name=entC)