Iron in PDB 6t0g: Crystal Structure of CYP124 in Complex with Vitamin D3

All present enzymatic activity of Crystal Structure of CYP124 in Complex with Vitamin D3:
1.14.15.14; 1.14.15.28;

The structure of Crystal Structure of CYP124 in Complex with Vitamin D3, PDB code: 6t0g 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)	19.75 / 1.30
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 (%)	16.3 / 19

The structure of Crystal Structure of CYP124 in Complex with Vitamin D3 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Iron atom in the Crystal Structure of CYP124 in Complex with Vitamin D3 (pdb code 6t0g). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Crystal Structure of CYP124 in Complex with Vitamin D3, PDB code: 6t0g:

Iron binding site 1 out of 1 in the Crystal Structure of CYP124 in Complex with Vitamin D3


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of CYP124 in Complex with Vitamin D3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:8.4 occ:1.00 FE A:HEM501 0.0 8.4 1.0 ND A:HEM501 2.0 8.8 1.0 NB A:HEM501 2.0 7.5 1.0 NA A:HEM501 2.1 8.9 1.0 NC A:HEM501 2.1 7.3 1.0 SG A:CYS379 2.4 8.3 1.0 C4B A:HEM501 3.1 8.9 1.0 C4D A:HEM501 3.1 8.8 1.0 C1B A:HEM501 3.1 7.5 1.0 C1D A:HEM501 3.1 8.1 1.0 C1A A:HEM501 3.1 8.5 1.0 C4A A:HEM501 3.1 8.4 1.0 C4C A:HEM501 3.1 8.0 1.0 C1C A:HEM501 3.1 7.9 1.0 CB A:CYS379 3.4 8.5 1.0 CHC A:HEM501 3.4 8.7 1.0 CHB A:HEM501 3.5 7.6 1.0 CHA A:HEM501 3.5 8.8 1.0 CHD A:HEM501 3.5 8.4 1.0 CA A:CYS379 4.0 8.9 1.0 C27 A:VD3502 4.0 13.9 1.0 C2B A:HEM501 4.3 8.2 1.0 C3A A:HEM501 4.3 7.7 1.0 C2A A:HEM501 4.3 7.7 1.0 C3C A:HEM501 4.3 8.6 1.0 C3B A:HEM501 4.3 9.0 1.0 C2C A:HEM501 4.3 8.8 1.0 C2D A:HEM501 4.3 8.9 1.0 C3D A:HEM501 4.4 8.9 1.0 N A:GLY381 4.5 8.1 1.0 C A:CYS379 4.6 8.4 1.0 N A:LEU380 4.6 8.4 1.0 CA A:GLY381 4.9 9.0 1.0 CB A:ALA267 4.9 9.6 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.