Structure of PDB 3fa3 Chain E Binding Site BS01

Receptor Information

>3fa3 Chain E (length=301) Species: 5061 (Aspergillus niger)

PMVTAATSLRRALENPDSFIVAPGVYDGLSARVALSAGFDALYMTGAGTA
ASVHGQADLGICTLNDMRANAEMISNISPSTPVIADADTGYGGPIMVART
TEQYSRSGVAAFHIEDQVQTKRCGHLAGKILVDTDTYVTRIRAAVQARQR
IGSDIVVIARTDSLQTHGYEESVARLRAARDAGADVGFLEGITSREMARQ
VIQDLAGWPLLLNMVEHGATPSISAAEAKEMGFRIIIFPFAALGPAVAAM
REAMEKLKRDGIPGLDKEMTPQMLFRVCGLDESMKVDAQAGGAAFDGGVD
L

Ligand information

• Ligand ID: OAF
• InChI: InChI=1S/C4H4F2O6/c5-3(6,1(7)8)4(11,12)2(9)10/h11-12H,(H,7,8)(H,9,10)
• InChIKey: PNUBNHHFDUCRFW-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: FC(F)(C(=O)O)C(O)(O)C(=O)O
  CACTVS 3.341: OC(=O)C(O)(O)C(F)(F)C(O)=O
  OpenEye OEToolkits 1.5.0: C(=O)(C(C(C(=O)O)(F)F)(O)O)O
• Formula: C4 H4 F2 O6
• Name: 2,2-difluoro-3,3-dihydroxybutanedioic acid
• PDB chain: 3fa3 Chain E Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3fa3 Structure and function of 2,3-dimethylmalate lyase, a PEP mutase/isocitrate lyase superfamily member.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): Y44 T46 G47 A48 D87 C124 G125 R161 E191 N214 P240
• Binding residue (residue number reindexed from 1): Y43 T45 G46 A47 D86 C123 G124 R160 E190 N213 P239
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y44 T46 G47 A48 D59 D87 D89 H114 E116 K122 C124 G125 H126 R161 E191 N214 T221 S223
• Catalytic site (residue number reindexed from 1): Y43 T45 G46 A47 D58 D86 D88 H113 E115 K121 C123 G124 H125 R160 E190 N213 T220 S222
• 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:3fa3, PDBe:3fa3, PDBj:3fa3
• PDBsum: 3fa3
• PubMed: 19133276
• UniProt: Q2L887