Iron in PDB 6t0l: Crystal Structure of CYP124 in Complex with Inhibitor Compound 5'

The structure of Crystal Structure of CYP124 in Complex with Inhibitor Compound 5', PDB code: 6t0l 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)	29.67 / 1.80
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	71.570, 71.570, 195.610, 90.00, 90.00, 90.00
R / Rfree (%)	16.3 / 19.2

The structure of Crystal Structure of CYP124 in Complex with Inhibitor Compound 5' also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the Crystal Structure of CYP124 in Complex with Inhibitor Compound 5' (pdb code 6t0l). 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 Inhibitor Compound 5', PDB code: 6t0l:

Iron binding site 1 out of 1 in the Crystal Structure of CYP124 in Complex with Inhibitor Compound 5'


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 Inhibitor Compound 5' within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:24.3 occ:1.00 FE A:HEM501 0.0 24.3 1.0 NB A:HEM501 2.0 25.7 1.0 NC A:HEM501 2.0 20.8 1.0 N2 A:M8N502 2.0 23.9 1.0 ND A:HEM501 2.0 25.3 1.0 NA A:HEM501 2.1 21.0 1.0 SG A:CYS379 2.3 25.6 1.0 C8 A:M8N502 3.0 23.9 1.0 C1C A:HEM501 3.0 24.1 1.0 C1B A:HEM501 3.0 21.3 1.0 C4B A:HEM501 3.0 24.0 1.0 C4C A:HEM501 3.0 26.8 1.0 C4A A:HEM501 3.1 23.8 1.0 C1D A:HEM501 3.1 24.7 1.0 O1 A:M8N502 3.1 28.3 1.0 C4D A:HEM501 3.1 25.3 1.0 C1A A:HEM501 3.1 23.4 1.0 CHC A:HEM501 3.4 24.5 1.0 CHB A:HEM501 3.4 24.0 1.0 CHD A:HEM501 3.4 27.0 1.0 CB A:CYS379 3.5 23.2 1.0 CHA A:HEM501 3.5 23.7 1.0 CA A:CYS379 4.2 23.3 1.0 N1 A:M8N502 4.2 24.3 1.0 C2C A:HEM501 4.2 22.9 1.0 C3B A:HEM501 4.2 22.9 1.0 C2B A:HEM501 4.2 22.6 1.0 C3C A:HEM501 4.2 23.5 1.0 C2D A:HEM501 4.3 29.7 1.0 C3A A:HEM501 4.3 23.0 1.0 C3D A:HEM501 4.3 28.2 1.0 C2A A:HEM501 4.3 24.4 1.0 N A:GLY381 4.7 25.8 1.0 N A:LEU380 4.7 24.1 1.0 C A:CYS379 4.8 25.4 1.0 CB A:ALA267 4.8 25.8 1.0 O A:ALA267 4.8 27.6 1.0 OG1 A:THR271 4.9 28.4 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.