Structure of PDB 3fa4 Chain A Binding Site BS01

Receptor Information

>3fa4 Chain A (length=284) Species: 5061 (Aspergillus niger)

PMVTAATSLRRALENPDSFIVAPGVYDGLSARVALSAGFDALYMTGAGTA
ASVHGQADLGICTLNDMRANAEMISNISPSTPVIADADTGYGGPIMVART
TEQYSRSGVAAFHIEDQVQTGKILVDTDTYVTRIRAAVQARQRIGSDIVV
IARTDSLQTHGYEESVARLRAARDAGADVGFLEGITSREMARQVIQDLAG
WPLLLNMVEHGATPSISAAEAKEMGFRIIIFPFAALGPAVAAMREAMEKL
KRDGIPGLDKEMTPQMLFRVCGLDESMKVDAQAG

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: 3fa4 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3fa4 Structure and function of 2,3-dimethylmalate lyase, a PEP mutase/isocitrate lyase superfamily member.
• Resolution: 2.18 Å
• Binding residue (original residue number in PDB): D87 D89
• Binding residue (residue number reindexed from 1): D86 D88
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y44 T46 G47 A48 D59 D87 D89 H114 E116 R161 E191 N214 T221 S223
• Catalytic site (residue number reindexed from 1): Y43 T45 G46 A47 D58 D86 D88 H113 E115 R153 E183 N206 T213 S215
• Enzyme Commision number: 4.1.3.30: methylisocitrate lyase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0016787 hydrolase activity
• GO:0016829 lyase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:3fa4, PDBe:3fa4, PDBj:3fa4
• PDBsum: 3fa4
• PubMed: 19133276
• UniProt: Q2L887