Magnesium in PDB 3cw9: 4-Chlorobenzoyl-Coa Ligase/Synthetase in the Thioester-Forming Conformation, Bound to 4-Chlorophenacyl-Coa

All present enzymatic activity of 4-Chlorobenzoyl-Coa Ligase/Synthetase in the Thioester-Forming Conformation, Bound to 4-Chlorophenacyl-Coa:
6.2.1.33;

The structure of 4-Chlorobenzoyl-Coa Ligase/Synthetase in the Thioester-Forming Conformation, Bound to 4-Chlorophenacyl-Coa, PDB code: 3cw9 was solved by A.S.Reger, J.Cao, R.Wu, D.Dunaway-Mariano, A.M.Gulick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.00 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.507, 87.789, 186.060, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 20.9

The structure of 4-Chlorobenzoyl-Coa Ligase/Synthetase in the Thioester-Forming Conformation, Bound to 4-Chlorophenacyl-Coa also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Magnesium atom in the 4-Chlorobenzoyl-Coa Ligase/Synthetase in the Thioester-Forming Conformation, Bound to 4-Chlorophenacyl-Coa (pdb code 3cw9). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the 4-Chlorobenzoyl-Coa Ligase/Synthetase in the Thioester-Forming Conformation, Bound to 4-Chlorophenacyl-Coa, PDB code: 3cw9:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the 4-Chlorobenzoyl-Coa Ligase/Synthetase in the Thioester-Forming Conformation, Bound to 4-Chlorophenacyl-Coa


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of 4-Chlorobenzoyl-Coa Ligase/Synthetase in the Thioester-Forming Conformation, Bound to 4-Chlorophenacyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1001 b:45.0 occ:1.00 O2A A:01A990 2.1 28.7 1.0 O A:HOH2802 2.2 36.8 1.0 O A:HOH2801 2.3 34.3 1.0 O A:HOH2803 2.4 30.6 1.0 P1A A:01A990 3.6 29.8 1.0 O A:PHE231 3.8 22.0 1.0 OE2 A:GLU230 4.0 28.1 1.0 O5A A:01A990 4.0 30.8 1.0 O A:HOH2674 4.0 34.9 1.0 O4A A:01A990 4.1 29.4 1.0 CG A:GLU230 4.2 25.1 1.0 CD A:GLU230 4.3 25.5 1.0 P2A A:01A990 4.3 29.5 1.0 O3A A:01A990 4.4 29.5 1.0 O1A A:01A990 4.4 29.6 1.0 O5A' A:01A990 4.6 28.2 1.0 O A:HOH2687 4.7 31.0 1.0 C5A' A:01A990 4.8 27.4 1.0 C A:PHE231 5.0 22.3 1.0

Magnesium binding site 2 out of 2 in the 4-Chlorobenzoyl-Coa Ligase/Synthetase in the Thioester-Forming Conformation, Bound to 4-Chlorophenacyl-Coa


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of 4-Chlorobenzoyl-Coa Ligase/Synthetase in the Thioester-Forming Conformation, Bound to 4-Chlorophenacyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1002 b:54.2 occ:1.00 O2A B:01A991 2.3 33.4 1.0 CG B:GLU230 3.5 24.3 1.0 P1A B:01A991 3.5 33.9 1.0 O1A B:01A991 3.9 33.6 1.0 CD B:GLU230 4.0 24.7 1.0 OE2 B:GLU230 4.1 29.9 1.0 O4A B:01A991 4.3 31.3 1.0 O B:PHE231 4.4 19.9 1.0 O5A' B:01A991 4.5 31.4 1.0 CB B:GLU230 4.6 22.1 1.0 O3A B:01A991 4.7 32.5 1.0 OE1 B:GLU230 4.7 27.1 1.0 O B:HOH2339 4.8 39.6 1.0 P2A B:01A991 4.9 31.8 1.0 N B:PHE231 5.0 20.8 1.0

A.S.Reger, R.Wu, D.Dunaway-Mariano, A.M.Gulick. Structural Characterization of A 140 Degrees Domain Movement in the Two-Step Reaction Catalyzed By 4-Chlorobenzoate:Coa Ligase. Biochemistry V. 47 8016 2008.
ISSN: ISSN 0006-2960
PubMed: 18620418
DOI: 10.1021/BI800696Y