Iron in PDB 2x5w: X-Ray Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP125 in Complex with Substrate Cholest-4-En-3-One

The structure of X-Ray Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP125 in Complex with Substrate Cholest-4-En-3-One, PDB code: 2x5w was solved by H.Ouellet, S.Guan, J.B.Johnston, E.D.Chow, P.M.Kells, A.L.Burlingame, J.S.Cox, L.M.Podust, P.R.Ortiz De Montellano, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	79.59 / 1.58
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.666, 75.977, 79.592, 90.00, 90.00, 90.00
R / Rfree (%)	14.6 / 19.6

The binding sites of Iron atom in the X-Ray Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP125 in Complex with Substrate Cholest-4-En-3-One (pdb code 2x5w). 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 Cytochrome P450 CYP125 in Complex with Substrate Cholest-4-En-3-One, PDB code: 2x5w:

Iron binding site 1 out of 1 in the X-Ray Structure of Mycobacterium Tuberculosis Cytochrome P450 CYP125 in Complex with Substrate Cholest-4-En-3-One


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 Cytochrome P450 CYP125 in Complex with Substrate Cholest-4-En-3-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1431 b:10.8 occ:1.00 FE A:HEM1431 0.0 10.8 1.0 NA A:HEM1431 2.1 11.0 1.0 NB A:HEM1431 2.1 10.5 1.0 NC A:HEM1431 2.1 10.7 1.0 ND A:HEM1431 2.1 9.0 1.0 SG A:CYS377 2.4 11.1 1.0 C1B A:HEM1431 3.1 8.1 1.0 C1D A:HEM1431 3.1 9.1 1.0 C4A A:HEM1431 3.1 10.2 1.0 C4B A:HEM1431 3.1 8.8 1.0 C4D A:HEM1431 3.1 8.7 1.0 C4C A:HEM1431 3.1 11.2 1.0 C1C A:HEM1431 3.1 10.5 1.0 C1A A:HEM1431 3.1 8.8 1.0 CB A:CYS377 3.4 9.8 1.0 CHD A:HEM1431 3.4 13.0 1.0 CHB A:HEM1431 3.4 10.2 1.0 CHA A:HEM1431 3.5 8.8 1.0 CHC A:HEM1431 3.5 10.6 1.0 CA A:CYS377 3.9 9.6 1.0 C3B A:HEM1431 4.3 7.9 1.0 C26 A:K2B1429 4.3 14.8 1.0 C2B A:HEM1431 4.3 8.9 1.0 C3A A:HEM1431 4.3 9.0 1.0 C2D A:HEM1431 4.3 9.7 1.0 C2A A:HEM1431 4.3 9.8 1.0 C3D A:HEM1431 4.4 10.1 1.0 C3C A:HEM1431 4.4 11.8 1.0 C2C A:HEM1431 4.4 9.9 1.0 N A:GLY379 4.6 11.7 1.0 C A:CYS377 4.6 10.2 1.0 N A:ILE378 4.8 11.7 1.0 C27 A:K2B1429 4.8 14.1 1.0 CA A:GLY379 4.9 11.0 1.0 CB A:ALA268 4.9 11.7 1.0 CD1 A:PHE369 4.9 9.1 1.0

H.Ouellet, S.Guan, J.B.Johnston, E.D.Chow, P.M.Kells, A.L.Burlingame, J.S.Cox, L.M.Podust, P.R.Ortiz De Montellano. Mycobacterium Tuberculosis CYP125A1, A Steroid C27 Monooxygenase That Detoxifies Intracellularly Generated Cholest-4-En-3-One. Mol.Microbiol. V. 77 730 2010.
ISSN: ISSN 0950-382X
PubMed: 20545858
DOI: 10.1111/J.1365-2958.2010.07243.X