Structure of PDB 3ext Chain A Binding Site BS01

Receptor Information

>3ext Chain A (length=211) Species: 1309 (Streptococcus mutans)

QLPNLQVALDHSNLKGAITAAVSVGNEVDVIEAGTVCLLQVGSELVEVLR
SLFPDKIIVADTKCADAGGTVAKNNAVRGADWMTCICSATIPTMKAARKA
IEDINPDKGEIQVELYGDWTYDQAQQWLDAGISQAIYHQSRTWGEKDLNK
VKKLIEMGFRVSVTGGLSVDTLKLFEGVDVFTFIAGRGITEAKNPAGAAR
AFKDEIKRIWG

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: 3ext Chain A Residue 222

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ext Open-closed conformational change revealed by the crystal structures of 3-keto-L-gulonate 6-phosphate decarboxylase from Streptococcus mutans
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): E35 D64
• Binding residue (residue number reindexed from 1): E32 D61
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): T38 V39 K66 D69 A70 V74 E117 H141 R144
• Catalytic site (residue number reindexed from 1): T35 V36 K63 D66 A67 V71 E114 H138 R141
• Enzyme Commision number: 4.1.1.85: 3-dehydro-L-gulonate-6-phosphate decarboxylase.

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:0006730 one-carbon metabolic process
• GO:0019854 L-ascorbic acid catabolic process

External links

• PDB: RCSB:3ext, PDBe:3ext, PDBj:3ext
• PDBsum: 3ext
• PubMed: 19222992
• UniProt: Q93DA8