Magnesium in PDB 6t0j: Crystal Structure of CYP124 in Complex with SQ109

All present enzymatic activity of Crystal Structure of CYP124 in Complex with SQ109:
1.14.15.14; 1.14.15.28;

The structure of Crystal Structure of CYP124 in Complex with SQ109, PDB code: 6t0j was solved by S.Bukhdruker, E.Marin, T.Varaksa, A.Gilep, N.Strushkevich, V.Borshchevskiy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.54 / 1.25
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.540, 75.110, 56.590, 90.00, 106.84, 90.00
R / Rfree (%)	14.8 / 18.3

The structure of Crystal Structure of CYP124 in Complex with SQ109 also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Magnesium atom in the Crystal Structure of CYP124 in Complex with SQ109 (pdb code 6t0j). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of CYP124 in Complex with SQ109, PDB code: 6t0j:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of CYP124 in Complex with SQ109


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of CYP124 in Complex with SQ109 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg506 b:17.8 occ:0.70 O A:HOH1122 2.0 28.9 1.0 O A:HOH1334 2.0 31.8 1.0 O A:HOH838 2.1 17.2 1.0 O A:HOH1174 2.1 32.2 1.0 O A:HOH706 2.2 27.5 1.0 O A:HOH1300 2.2 31.4 1.0 O A:HOH1158 4.0 34.0 1.0 O A:HOH1084 4.0 34.3 1.0 O A:HOH730 4.1 17.8 1.0 O A:HOH1275 4.1 51.1 1.0 O A:HOH1105 4.2 55.1 1.0 OD1 A:ASP178 4.3 13.9 1.0 O A:HOH983 4.3 24.4 1.0 O A:HOH1262 4.4 35.0 1.0 O A:ASP178 4.4 11.8 1.0 CA A:GLY181 4.6 11.7 1.0 O A:ILE182 4.6 12.0 1.0 C A:GLY181 4.8 11.4 1.0 O A:HOH695 4.8 26.9 1.0 CA A:ASP178 4.8 11.4 1.0 CG A:ASP178 4.8 13.3 1.0 CB A:ASP178 5.0 12.2 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of CYP124 in Complex with SQ109


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of CYP124 in Complex with SQ109 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg513 b:28.7 occ:1.00 O A:HOH1159 1.9 39.3 1.0 O A:HOH1342 2.0 44.4 1.0 O A:HOH903 2.0 18.8 1.0 O A:HOH1187 2.0 28.5 0.5 O A:HOH1153 2.3 26.8 0.5 O A:HOH684 2.3 23.7 1.0 O A:HOH1187 2.5 27.8 0.5 O A:HOH1191 3.1 46.5 0.5 O A:HOH987 3.6 37.6 1.0 O A:HOH1153 3.7 20.6 0.5 O A:HOH1125 3.8 26.3 0.5 O A:HOH1234 4.1 38.5 0.5 O A:HOH697 4.2 19.4 1.0 OD1 A:ASN156 4.2 12.7 1.0 O A:HOH1125 4.2 26.9 0.5 OE2 A:GLU166 4.3 13.4 1.0 O A:HOH670 4.4 17.8 1.0 O A:GLN160 4.4 14.2 1.0 O A:HOH1206 4.6 27.4 0.5 CA A:ALA161 4.7 12.5 1.0 N A:ASP162 4.9 11.6 1.0 O A:HOH1327 4.9 56.0 1.0

S.Bukhdruker, T.Varaksa, I.Grabovec, E.Marin, P.Shabunya, M.Kadukova, S.Grudinin, A.Kavaleuski, A.Gusach, A.Gilep, V.Borshchevskiy, N.Strushkevich. Hydroxylation of Antitubercular Drug Candidate, SQ109, By Mycobacterial Cytochrome P450. Int J Mol Sci V. 21 2020.
ISSN: ESSN 1422-0067
PubMed: 33081390
DOI: 10.3390/IJMS21207683