Magnesium in PDB 6t0k: Crystal Structure of CYP124 in Complex with Inhibitor Carbethoxyhexyl Imidazole

The structure of Crystal Structure of CYP124 in Complex with Inhibitor Carbethoxyhexyl Imidazole, PDB code: 6t0k 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)	29.52 / 1.18
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.620, 75.030, 56.520, 90.00, 106.92, 90.00
R / Rfree (%)	13.1 / 15.6

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

Iron	(Fe)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Magnesium atom in the Crystal Structure of CYP124 in Complex with Inhibitor Carbethoxyhexyl Imidazole (pdb code 6t0k). 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 Inhibitor Carbethoxyhexyl Imidazole, PDB code: 6t0k:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of CYP124 in Complex with Inhibitor Carbethoxyhexyl Imidazole


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 Inhibitor Carbethoxyhexyl Imidazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg507 b:30.9 occ:1.00 O A:HOH799 2.1 31.6 1.0 O A:HOH1087 2.1 23.6 0.5 O A:HOH1260 2.1 37.4 1.0 O A:HOH1104 2.1 42.7 1.0 O A:HOH1239 2.1 38.6 1.0 O A:HOH678 2.1 30.8 1.0 O A:HOH1087 3.8 29.5 0.5 O A:HOH681 4.0 19.8 1.0 O A:HOH1003 4.1 32.5 1.0 O A:HOH888 4.2 32.9 1.0 OD1 A:ASP178 4.2 18.1 1.0 O A:HOH1195 4.4 40.4 1.0 O A:ASP178 4.5 13.0 1.0 CA A:GLY181 4.5 11.6 1.0 O A:ILE182 4.6 13.5 1.0 C A:GLY181 4.7 11.9 1.0 CA A:ASP178 4.8 11.8 1.0 O A:HOH864 4.8 33.7 1.0 CG A:ASP178 4.8 17.1 1.0 O A:GLY181 5.0 13.5 1.0 CB A:ASP178 5.0 14.6 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of CYP124 in Complex with Inhibitor Carbethoxyhexyl Imidazole


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 Inhibitor Carbethoxyhexyl Imidazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg508 b:27.5 occ:1.00 O A:HOH803 2.0 25.5 1.0 O A:HOH1103 2.0 28.8 1.0 O A:HOH1137 2.1 26.5 0.5 O A:HOH1183 2.2 48.5 1.0 O A:HOH661 2.2 26.7 1.0 O A:HOH1137 2.5 20.4 0.5 O A:HOH1215 3.8 36.0 1.0 O A:HOH961 4.0 41.1 1.0 O A:HOH672 4.2 25.5 1.0 OD1 A:ASN156 4.2 12.7 1.0 O A:HOH654 4.3 17.1 1.0 O A:HOH1198 4.3 33.7 0.5 O A:HOH1131 4.3 46.0 1.0 O A:GLN160 4.3 14.1 0.7 OE2 A:GLU166 4.4 15.5 1.0 O A:GLN160 4.5 14.2 0.3 CA A:ALA161 4.7 12.2 1.0 O A:HOH1156 4.9 39.9 0.5 N A:ASP162 5.0 11.4 1.0

T.Varaksa, S.Bukhdruker, I.Grabovec, E.Marin, A.Kavaleuski, A.Gusach, K.Kovalev, I.Maslov, A.Luginina, D.Zabelskiy, R.Astashkin, M.Shevtsov, S.Smolskaya, A.Kavaleuskaya, P.Shabunya, A.Baranovsky, V.Dolgopalets, Y.Charnou, A.Savachka, R.Litvinovskaya, E.Shevchenko, A.Rogachev, A.Mishin, V.Gordeliy, A.Gabrielian, D.E.Hurt, B.Nikonenko, K.Majorov, A.Apt, A.Rosenthal, A.Gilep, V.Borshchevskiy, N.Strushkevich. Metabolic Fate of Human Immunoactive Oxysterols in Mycobacterium Tuberculosis. To Be Published.