Iron in PDB 8a6w: Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with Cholestenone

All present enzymatic activity of Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with Cholestenone:
1.14.15.28;

The structure of Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with Cholestenone, PDB code: 8a6w was solved by M.Snee, C.Amadi, C.Levy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.70 / 2.09
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	65.81, 128.13, 146.6, 90, 90, 90
R / Rfree (%)	20.1 / 23.6

The binding sites of Iron atom in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with Cholestenone (pdb code 8a6w). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with Cholestenone, PDB code: 8a6w:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with Cholestenone


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 CYP142 From Mycobacterium Tuberculosis in Complex with Cholestenone within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe402 b:19.9 occ:1.00 FE B:HEM402 0.0 19.9 1.0 NB B:HEM402 2.0 18.0 1.0 ND B:HEM402 2.0 20.1 1.0 NC B:HEM402 2.1 18.6 1.0 NA B:HEM402 2.1 23.3 1.0 SG B:CYS340 2.4 23.3 1.0 C4B B:HEM402 3.0 22.1 1.0 C1C B:HEM402 3.0 17.9 1.0 C4D B:HEM402 3.1 25.2 1.0 C1D B:HEM402 3.1 21.3 1.0 C1B B:HEM402 3.1 19.2 1.0 C4C B:HEM402 3.1 17.7 1.0 C1A B:HEM402 3.1 17.7 1.0 C4A B:HEM402 3.1 24.9 1.0 HB2 B:CYS340 3.2 32.6 1.0 H273 B:K2B401 3.3 36.6 1.0 CB B:CYS340 3.4 27.1 1.0 CHC B:HEM402 3.4 19.6 1.0 CHA B:HEM402 3.4 25.2 1.0 CHD B:HEM402 3.4 19.4 1.0 CHB B:HEM402 3.5 17.9 1.0 HA B:CYS340 3.6 35.2 1.0 H B:GLY342 3.8 24.4 1.0 CA B:CYS340 4.0 29.3 1.0 H B:LEU341 4.2 32.1 1.0 C27 B:K2B401 4.2 30.5 1.0 HB3 B:CYS340 4.2 32.6 1.0 H272 B:K2B401 4.2 36.6 1.0 C2C B:HEM402 4.3 20.9 1.0 C3B B:HEM402 4.3 18.6 1.0 C2B B:HEM402 4.3 21.9 1.0 C3D B:HEM402 4.3 23.5 1.0 C2D B:HEM402 4.3 22.9 1.0 C3C B:HEM402 4.3 22.3 1.0 C3A B:HEM402 4.3 20.2 1.0 C2A B:HEM402 4.3 22.4 1.0 HD1 B:PHE333 4.3 28.2 1.0 HHC B:HEM402 4.4 23.5 1.0 HHA B:HEM402 4.4 30.3 1.0 HHD B:HEM402 4.4 23.4 1.0 HHB B:HEM402 4.4 21.2 1.0 HG21 B:THR234 4.5 24.6 1.0 H271 B:K2B401 4.5 36.6 1.0 N B:LEU341 4.6 26.8 1.0 HA3 B:GLY230 4.6 33.1 1.0 C B:CYS340 4.6 24.6 1.0 HA2 B:GLY230 4.7 33.1 1.0 N B:GLY342 4.7 20.3 1.0 O B:GLY230 4.8 25.8 1.0 HA3 B:GLY342 5.0 28.3 1.0

Iron binding site 2 out of 2 in the Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with Cholestenone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with Cholestenone within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe402 b:20.1 occ:1.00 FE E:HEM402 0.0 20.1 1.0 NB E:HEM402 2.0 21.4 1.0 NC E:HEM402 2.0 19.0 1.0 ND E:HEM402 2.0 18.8 1.0 NA E:HEM402 2.1 21.1 1.0 SG E:CYS340 2.4 24.8 1.0 C4B E:HEM402 3.0 18.6 1.0 C1C E:HEM402 3.0 16.8 1.0 C1B E:HEM402 3.0 21.4 1.0 C1D E:HEM402 3.1 22.0 1.0 C4C E:HEM402 3.1 22.0 1.0 C4A E:HEM402 3.1 23.2 1.0 C4D E:HEM402 3.1 21.0 1.0 C1A E:HEM402 3.1 21.1 1.0 HB2 E:CYS340 3.1 29.2 1.0 CB E:CYS340 3.3 24.3 1.0 H273 E:K2B401 3.3 31.2 1.0 CHC E:HEM402 3.4 21.1 1.0 CHD E:HEM402 3.4 18.5 1.0 CHB E:HEM402 3.4 23.2 1.0 CHA E:HEM402 3.5 20.7 1.0 HA E:CYS340 3.5 25.7 1.0 H E:GLY342 3.8 26.3 1.0 CA E:CYS340 3.9 21.4 1.0 H271 E:K2B401 4.0 31.2 1.0 H E:LEU341 4.0 29.8 1.0 C27 E:K2B401 4.0 26.0 1.0 HB3 E:CYS340 4.1 29.2 1.0 C2C E:HEM402 4.3 19.4 1.0 C3B E:HEM402 4.3 24.1 1.0 C2B E:HEM402 4.3 20.4 1.0 C3C E:HEM402 4.3 25.8 1.0 C2D E:HEM402 4.3 24.8 1.0 HD1 E:PHE333 4.3 26.4 1.0 H272 E:K2B401 4.3 31.2 1.0 C3D E:HEM402 4.3 25.8 1.0 C3A E:HEM402 4.3 21.3 1.0 C2A E:HEM402 4.3 21.8 1.0 HHC E:HEM402 4.4 25.4 1.0 HHD E:HEM402 4.4 22.3 1.0 HHB E:HEM402 4.4 27.9 1.0 HHA E:HEM402 4.4 24.8 1.0 HA3 E:GLY230 4.4 33.5 1.0 N E:LEU341 4.5 24.8 1.0 HG21 E:THR234 4.5 29.6 1.0 C E:CYS340 4.6 25.1 1.0 HA2 E:GLY230 4.6 33.5 1.0 N E:GLY342 4.7 21.9 1.0 O E:GLY230 4.8 28.1 1.0 H263 E:K2B401 4.9 30.1 1.0 CA E:GLY230 4.9 27.9 1.0

M.Snee, C.Amadi. Crystal Structure of CYP142 From Mycobacterium Tuberculosis in Complex with Cholestenone To Be Published.