Structure of PDB 3cux Chain A Binding Site BS01

Receptor Information

>3cux Chain A (length=501) Species: 1392 (Bacillus anthracis)

RVTLVGEMAYNEILTPEALSFLKELHENFNERRIELLQKRMKKQQKIDAG
EFPKFLEETKRIREADWTIAKLPKDLEDRRVEITGPVDRKMVINALNSGA
HLFMADFEDSNSPTWENAIEGQINLRDAVKGTISHKNENGKEYRLNSKTA
VLIVRPRGWHLEEKHMQVDGKNMSGSLVDFGLYFFHNAKALLEKGSGPYF
YLPKMESYLEARLWNDVFVFAQKYIGIPNGTIKATVLLETIHASFEMDEI
LYELKDHSAGLNCGRWDYIFSFLKAFRNHNEFLLPDRAQVTMTAPFMRAY
SLKVIQTCHRRNAPAIGEKVRADKEREALDGHDGTWVAHPGLVPVAMEVF
NHIMKTPNQIFRKREEIHVTEKDLLEVPVGTITEEGLRMNISVGIQYIAS
WLSGRGAAPIYNLMEDAATAEISRAQVWQWIRHEGGKLNDGRNITLELME
ELKEEELAKIEREIGKEAKKGRFQEATTLFTNLVRNDEFVPFLTLPGYEI
L

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: 3cux Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3cux Atomic resolution structures of Escherichia coli and Bacillus anthracis malate synthase A: comparison with isoform G and implications for structure-based drug discovery
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): E247 D275
• Binding residue (residue number reindexed from 1): E239 D267
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.3.3.9: malate synthase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0004474 malate synthase activity
• GO:0016746 acyltransferase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006097 glyoxylate cycle
• GO:0006099 tricarboxylic acid cycle

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:3cux, PDBe:3cux, PDBj:3cux
• PDBsum: 3cux
• PubMed: 18714089
• UniProt: A0A6L8PPD0