Structure of PDB 3ijr Chain A Binding Site BS02

Receptor Information

>3ijr Chain A (length=281) Species: 261594 (Bacillus anthracis str. 'Ames Ancestor')

VTMPAQHQNKQPGIESLMNPLPQFEDPNYKGSEKLKGKNVLITGGDSGIG
RAVSIAFAKEGANIAIAYLDEEGDANETKQYVEKEGVKCVLLPGDLSDEQ
HCKDIVQETVRQLGSLNILVNNVAQQYPQQGLEYITAEQLEKTFRINIFS
YFHVTKAALSHLKQGDVIINTASIVAYEGNETLIDYSATKGAIVAFTRSL
SQSLVQKGIRVNGVAPGPIWTPLIPSSFDEKKVSQFGSNVPMQRPGQPYE
LAPAYVYLASSDSSYVTGQMIHVNGGVIVNG

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: 3ijr Chain A Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ijr 2.05 Angstrom resolution crystal structure of a short chain dehydrogenase from Bacillus anthracis str. 'Ames Ancestor' in complex with NAD+
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): D53 S54 E78
• Binding residue (residue number reindexed from 1): D46 S47 E71
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): G55 S180 L190 Y193 K197 K238
• Catalytic site (residue number reindexed from 1): G48 S173 L183 Y186 K190 K231

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity
• GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
• GO:0046872 metal ion binding

External links

• PDB: RCSB:3ijr, PDBe:3ijr, PDBj:3ijr
• PDBsum: 3ijr
• UniProt: A0A6L8PL20