Structure of PDB 3jr2 Chain D Binding Site BS01

Receptor Information

>3jr2 Chain D (length=212) Species: 666 (Vibrio cholerae)

KPMIQIALDQTNLTDAVAVASNVASYVDVIEVGTILAFAEGMKAVSTLRH
NHPNHILVCDMKTTDGGAILSRMAFEAGADWITVSAAAHIATIAACKKVA
DELNGEIQIEIYGNWTMQDAKAWVDLGITQAIYHRSRDAELAGIGWTTDD
LDKMRQLSALGIELSITGGIVPEDIYLFEGIKTKTFIAGRALAGAEGQQT
AAALREQIDRFW

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: 3jr2 Chain D Residue 3001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3jr2 Crystal structure of the Mg-bound 3-keto-L-gulonate-6-phosphate decarboxylase from Vibrio cholerae O1 biovar El Tor str. N16961
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): E33 D62
• Binding residue (residue number reindexed from 1): E31 D60
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): T36 I37 K64 D67 G68 L72 E112 H136 R139
• Catalytic site (residue number reindexed from 1): T34 I35 K62 D65 G66 L70 E110 H134 R137

Gene Ontology

Molecular Function

• GO:0004590 orotidine-5'-phosphate decarboxylase activity
• GO:0016829 lyase activity
• GO:0033982 3-dehydro-L-gulonate-6-phosphate decarboxylase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
• GO:0019854 L-ascorbic acid catabolic process

External links

• PDB: RCSB:3jr2, PDBe:3jr2, PDBj:3jr2
• PDBsum: 3jr2
• UniProt: Q9KMS8