Iron in PDB 2xn8: X-Ray Structure of the Substrate-Free Mycobacterium Tuberculosis Cytochrome P450 CYP125

The structure of X-Ray Structure of the Substrate-Free Mycobacterium Tuberculosis Cytochrome P450 CYP125, PDB code: 2xn8 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)	58.30 / 1.64
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.365, 76.316, 90.357, 90.00, 90.00, 90.00
R / Rfree (%)	14.1 / 21

The binding sites of Iron atom in the X-Ray Structure of the Substrate-Free Mycobacterium Tuberculosis Cytochrome P450 CYP125 (pdb code 2xn8). 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 the Substrate-Free Mycobacterium Tuberculosis Cytochrome P450 CYP125, PDB code: 2xn8:

Iron binding site 1 out of 1 in the X-Ray Structure of the Substrate-Free Mycobacterium Tuberculosis Cytochrome P450 CYP125


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 the Substrate-Free Mycobacterium Tuberculosis Cytochrome P450 CYP125 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1434 b:9.1 occ:1.00 FE A:HEM1434 0.0 9.1 1.0 NA A:HEM1434 2.0 7.0 1.0 NC A:HEM1434 2.0 6.8 1.0 ND A:HEM1434 2.0 9.9 1.0 NB A:HEM1434 2.1 8.5 1.0 SG A:CYS377 2.4 9.9 1.0 O A:HOH2303 2.6 30.9 1.0 C1A A:HEM1434 3.1 10.4 1.0 C1C A:HEM1434 3.1 8.6 1.0 C4D A:HEM1434 3.1 9.1 1.0 C4C A:HEM1434 3.1 8.1 1.0 C4A A:HEM1434 3.1 7.2 1.0 C1D A:HEM1434 3.1 7.1 1.0 C4B A:HEM1434 3.1 7.4 1.0 C1B A:HEM1434 3.1 7.6 1.0 CB A:CYS377 3.4 8.1 1.0 CHA A:HEM1434 3.4 9.2 1.0 CHC A:HEM1434 3.4 5.4 1.0 CHD A:HEM1434 3.4 8.7 1.0 CHB A:HEM1434 3.5 6.4 1.0 O A:ALA268 4.0 14.5 1.0 CA A:CYS377 4.1 9.2 1.0 C3A A:HEM1434 4.3 7.4 1.0 C2A A:HEM1434 4.3 8.4 1.0 C3C A:HEM1434 4.3 8.4 1.0 C2C A:HEM1434 4.3 8.2 1.0 C3D A:HEM1434 4.3 8.7 1.0 C2D A:HEM1434 4.3 8.4 1.0 C3B A:HEM1434 4.3 7.0 1.0 C2B A:HEM1434 4.3 7.7 1.0 CB A:ALA268 4.4 14.6 1.0 O A:HOH2155 4.5 28.0 1.0 C A:ALA268 4.7 13.7 1.0 N A:GLY379 4.8 9.8 1.0 C A:CYS377 4.8 9.9 1.0 N A:ILE378 4.9 10.2 1.0 CD1 A:PHE369 5.0 8.7 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