Crystal structure of 4-hydroxybutyryl-CoA dehydratase: Radical catalysis involving a [4Fe-4S] cluster and flavin -- Martins et al. 101 (44): 15645 Data Supplement - HTML Page - index.htslp -- Proceedings of the National Academy of Sciences

This Article

	Abstract
	Full Text

Services

	Alert me to new issues of the journal
	Request Copyright Permission

Martins et al. 10.1073/pnas.0403952101.

Supporting Information

Files in this Data Supplement:

Supporting Table 1
Supporting Figure 4
Supporting Scheme 2
Supporting Table 2

Supporting Figure 4

Fig. 4. (A) Stereoview of the superposed Ca traces of 4-hydroxybutyryl-CoA dehydratase (4-BUDH; shown in red) and pig liver medium chain acyl-CoA dehydrogenase (MCAD; shown in blue). The N and C termini of the polypeptide chains are marked. The [4Fe–4S]²⁺ cluster of 4-BUDH is shown as ball-and-sticks with Fe and S atoms shown in red and yellow, respectively. The flavin adenine dinucleotide (FAD) moiety is displayed in sticks and colored according to the respective protein chain. (B) Amino acid sequence alignment of 4-BUDH from Clostridium aminobutyricum (protein sequence P55792) and homologous sequences from Clostridium difficile (retrieved from http://blast.wustl.edu), Porphyromonas gingivalis (Q7MWD1), Fusobacterium nucleatum (Q7P6F6), Archaeoglobus fulgidus (Af1, O29914; Af2, O29235; and Af3, O29377), Pyrobaculum aerophilum (Q8ZUN5), Sulfolobus solfataricus, (Q97V96), and Sulfolobus tokodaii (Q970D3). The secondary structure of Ca_4-BUDH is depicted below the respective amino acid sequence and colored according to the domains. Helices (a - and 3₁₀-helices) are represented by tubes, and b -strands are represented by arrows. The alignment with Sus scrofa MCAD [Ss_MCAD, Protein Data Bank (PDB) ID code 3MDE] is structure-based with conserved secondary structure elements shown in gray. A was prepared with PYMOL (1) and the sequence alignment in B was done with the tool FASTA from the EMBL-EBI (European Bioinformatics Institute) web server (www.ebi.ac.uk).

1. DeLano, W. L. (2003) The PyMol Molecular Graphics System (DeLano Scientific LLC, San Carlos, CA).

Supporting Scheme 2

Scheme 2. Graphical representation of the flavin adenine dinucleotide (FAD) moiety and its interaction with neighboring residues and solvent molecules. Dashed lines indicate interactions at hydrogen bonding distance. Red and blue boxes correspond to two monomers within the catalytic dimer. Wat, water.