Structure of PDB 3dg3 Chain A Binding Site BS01

Receptor Information

>3dg3 Chain A (length=355) Species: 246196 (Mycolicibacterium smegmatis MC2 155)

MKIVAIGAIPFSIPYTAAEHVLVRVHTDDGIVGVAEAPPRPFTYGETQTG
IVAVIEQYFAPALIGLTLTEREVAHTRMARTVGNPTAKAAIDMAMWDALG
QSLRLSVSEMLGGYTDRMRVSHMLGFDDPVKMVAEAERIRETYGINTFKV
KVGRRPVQLDTAVVRALRERFGDAIELYVDGNRGWSAAESLRAMREMADL
DLLFAEELCPADDVLSRRRLVGQLDMPFIADESVPTPADVTREVLGGSAT
AISIKTARTGFTGSTRVHHLAEGLGLDMVMGNQIDGQIGTACTVSFGTAF
ERTSRHAGELSNFLDMSDDLLTVPLQISDGQLHRRPGPGLGIEIDPDKLA
HYRTD

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: 3dg3 Chain A Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3dg3 Evolution of enzymatic activities in the enolase superfamily: stereochemically distinct mechanisms in two families of cis,cis-muconate lactonizing enzymes
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): D191 E217 D242
• Binding residue (residue number reindexed from 1): D180 E206 D231
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): P50 R51 M134 K160 K162 D191 N193 E217 D242 E243 S244 K266 G292 N293 Q294 G319 E320 L321
• Catalytic site (residue number reindexed from 1): P39 R40 M123 K149 K151 D180 N182 E206 D231 E232 S233 K255 G281 N282 Q283 G308 E309 L310
• Enzyme Commision number: 5.5.1.-

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0046872 metal ion binding

Biological Process

• GO:0009234 menaquinone biosynthetic process

External links

• PDB: RCSB:3dg3, PDBe:3dg3, PDBj:3dg3
• PDBsum: 3dg3
• PubMed: 19220063
• UniProt: A0QTN8