Structure of PDB 7mqx Chain A Binding Site BS01

Receptor Information

>7mqx Chain A (length=357) Species: 303 (Pseudomonas putida)

EVLITGLRTRAVNVPLAYPVHTAVGTVGTAPLVLIDLATSAGVVGHSYLF
AYTPVALKSLKQLLDDMAAMIVNEPLAPVSLEAMLAKRFCLAGYTGLIRM
AAAGIDMAAWDALGKVHETPLVKLLGANARPVQAYDSHSLDGVKLATERA
VTAAELGFRAVKTKIGYPALDQDLAVVRSIRQAVGDDFGIMVDYNQSLDV
PAAIKRSQALQQEGVTWIEEPTLQHDYEGHQRIQSKLNVPVQMGENWLGP
EEMFKALSIGACRLAMPDAMKIGGVTGWIRASALAQQFGIPMSSHLFQEI
SAHLLAATPTAHWLERLDLAGSVIEPTLTFEGGNAVIPDLPGVGIIWREK
EIGKYLV

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 7mqx Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7mqx Slow-Onset, Potent Inhibition of Mandelate Racemase by 2-Formylphenylboronic Acid. An Unexpected Adduct Clasps the Catalytic Machinery.
• Resolution: 1.914 Å
• Binding residue (original residue number in PDB): D195 E221 E247
• Binding residue (residue number reindexed from 1): D193 E219 E245
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 5.1.2.2: mandelate racemase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0016836 hydro-lyase activity
• GO:0016853 isomerase activity
• GO:0018838 mandelate racemase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0009063 amino acid catabolic process
• GO:0016052 carbohydrate catabolic process
• GO:0018924 mandelate metabolic process
• GO:0019596 mandelate catabolic process

External links

• PDB: RCSB:7mqx, PDBe:7mqx, PDBj:7mqx
• PDBsum: 7mqx
• PubMed: 34339165
• UniProt: P11444|MANR_PSEPU Mandelate racemase (Gene Name=mdlA)