Iron in PDB 2xc3: X-Ray Structure of Mycobacterium Tuberculosis CYP125 Bound to the Reverse Type I Inhibitor

The structure of X-Ray Structure of Mycobacterium Tuberculosis CYP125 Bound to the Reverse Type I Inhibitor, PDB code: 2xc3 was solved by H.Ouellet, P.M.Kells, P.R.Ortiz De Montellano, L.M.Podust, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.58 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.356, 76.399, 90.407, 90.00, 90.00, 90.00
R / Rfree (%)	12.2 / 17.7

The binding sites of Iron atom in the X-Ray Structure of Mycobacterium Tuberculosis CYP125 Bound to the Reverse Type I Inhibitor (pdb code 2xc3). 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 X-Ray Structure of Mycobacterium Tuberculosis CYP125 Bound to the Reverse Type I Inhibitor, PDB code: 2xc3:

Iron binding site 1 out of 1 in the X-Ray Structure of Mycobacterium Tuberculosis CYP125 Bound to the Reverse Type I Inhibitor


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Structure of Mycobacterium Tuberculosis CYP125 Bound to the Reverse Type I Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1433 b:8.4 occ:1.00 FE A:HEM1433 0.0 8.4 1.0 NA A:HEM1433 2.0 7.0 1.0 NC A:HEM1433 2.0 6.6 1.0 ND A:HEM1433 2.1 8.7 1.0 NB A:HEM1433 2.1 6.8 1.0 O A:HOH2401 2.2 5.9 0.4 SG A:CYS377 2.3 8.3 1.0 C4A A:HEM1433 3.1 6.2 1.0 C1B A:HEM1433 3.1 7.4 1.0 C1C A:HEM1433 3.1 7.1 1.0 C1D A:HEM1433 3.1 6.2 1.0 C1A A:HEM1433 3.1 7.8 1.0 C4D A:HEM1433 3.1 7.5 1.0 C4C A:HEM1433 3.1 7.6 1.0 C4B A:HEM1433 3.1 5.2 1.0 CB A:CYS377 3.4 7.0 1.0 CHA A:HEM1433 3.5 7.6 1.0 CHB A:HEM1433 3.5 6.0 1.0 CHC A:HEM1433 3.5 6.1 1.0 CHD A:HEM1433 3.5 7.6 1.0 CA A:CYS377 4.0 6.8 1.0 O A:ALA268 4.1 10.5 1.0 C2B A:HEM1433 4.3 7.9 1.0 C3A A:HEM1433 4.3 7.8 1.0 C3B A:HEM1433 4.3 7.0 1.0 C2A A:HEM1433 4.3 8.6 1.0 C3D A:HEM1433 4.3 8.5 1.0 C2D A:HEM1433 4.3 10.6 1.0 C2C A:HEM1433 4.3 8.9 1.0 C3C A:HEM1433 4.3 8.3 1.0 CB A:ALA268 4.3 10.5 1.0 O A:HOH2584 4.4 24.4 1.0 O A:HOH2583 4.5 39.7 1.0 C A:ALA268 4.7 9.7 1.0 C A:CYS377 4.8 7.5 1.0 N A:GLY379 4.8 8.7 1.0 N A:ILE378 4.9 8.4 1.0

H.Ouellet, P.M.Kells, P.R.Ortiz De Montellano, L.M.Podust. Reverse Type I Inhibitor of Mycobacteriumtuberculosis CYP125A1. Bioorg.Med.Chem.Lett. V. 21 332 2011.
ISSN: ISSN 0960-894X
PubMed: 21109436
DOI: 10.1016/J.BMCL.2010.11.007