Iron in PDB 7qnn: Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with Inhibitor (Surface Entropy Reduction Mutant)

The structure of Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with Inhibitor (Surface Entropy Reduction Mutant), PDB code: 7qnn was solved by M.Snee, R.Tunnicliffe, D.Leys, C.Levy, M.Katariya, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	72.81 / 2.47
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	54.364, 120.02, 145.615, 90, 90, 90
R / Rfree (%)	20 / 24.7

The binding sites of Iron atom in the Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with Inhibitor (Surface Entropy Reduction Mutant) (pdb code 7qnn). 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 CYP125 From Mycobacterium Tuberculosis in Complex with Inhibitor (Surface Entropy Reduction Mutant), PDB code: 7qnn:

Iron binding site 1 out of 1 in the Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with Inhibitor (Surface Entropy Reduction Mutant)


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 CYP125 From Mycobacterium Tuberculosis in Complex with Inhibitor (Surface Entropy Reduction Mutant) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:38.8 occ:1.00 FE A:HEM501 0.0 38.8 1.0 NC A:HEM501 2.0 37.6 1.0 ND A:HEM501 2.1 40.0 1.0 NA A:HEM501 2.1 32.9 1.0 NB A:HEM501 2.1 42.4 1.0 SG A:CYS377 2.3 37.3 0.8 C4C A:HEM501 3.0 41.0 1.0 C1B A:HEM501 3.0 39.7 1.0 C1D A:HEM501 3.0 40.1 1.0 C4A A:HEM501 3.1 40.6 1.0 C1C A:HEM501 3.1 40.0 1.0 C4B A:HEM501 3.1 41.6 1.0 C1A A:HEM501 3.1 35.1 1.0 C4D A:HEM501 3.1 39.7 1.0 O A:HOH680 3.2 47.6 1.0 CHD A:HEM501 3.4 42.1 1.0 CHB A:HEM501 3.4 37.5 1.0 CB A:CYS377 3.4 39.8 1.0 CHC A:HEM501 3.5 42.9 1.0 CHA A:HEM501 3.5 39.2 1.0 O A:ALA268 3.7 45.6 1.0 CA A:CYS377 4.2 44.6 1.0 C3C A:HEM501 4.3 40.7 1.0 C2B A:HEM501 4.3 42.4 1.0 C2C A:HEM501 4.3 41.9 1.0 C2D A:HEM501 4.3 40.6 1.0 C3A A:HEM501 4.3 42.9 1.0 C3B A:HEM501 4.3 37.0 1.0 C2A A:HEM501 4.3 37.6 1.0 C3D A:HEM501 4.3 38.6 1.0 CB A:ALA268 4.5 53.5 1.0 C A:ALA268 4.6 49.7 1.0 N A:GLY379 4.9 41.1 1.0 C A:CYS377 4.9 45.4 1.0 CA A:ALA268 5.0 51.2 1.0

M.Snee, M.Katariya. Crystal Structure of CYP125 From Mycobacterium Tuberculosis in Complex with Inhibitor (Surface Entropy Reduction Mutant) To Be Published.