Iron in PDB 4tri: X-Ray Crystal Structure of CYP142A2 From Mycobacterium Smegmatis, Complexed with Cholesterol Sulfate.

The structure of X-Ray Crystal Structure of CYP142A2 From Mycobacterium Smegmatis, Complexed with Cholesterol Sulfate., PDB code: 4tri was solved by Y.Madrona, P.Ortiz De Montellano, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.06 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.455, 96.140, 145.888, 90.00, 90.00, 90.00
R / Rfree (%)	16.3 / 21.3

The binding sites of Iron atom in the X-Ray Crystal Structure of CYP142A2 From Mycobacterium Smegmatis, Complexed with Cholesterol Sulfate. (pdb code 4tri). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the X-Ray Crystal Structure of CYP142A2 From Mycobacterium Smegmatis, Complexed with Cholesterol Sulfate., PDB code: 4tri:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the X-Ray Crystal Structure of CYP142A2 From Mycobacterium Smegmatis, Complexed with Cholesterol Sulfate.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Crystal Structure of CYP142A2 From Mycobacterium Smegmatis, Complexed with Cholesterol Sulfate. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:22.9 occ:1.00 FE A:HEM501 0.0 22.9 1.0 NC A:HEM501 2.0 18.9 1.0 NB A:HEM501 2.1 21.2 1.0 NA A:HEM501 2.1 21.0 1.0 ND A:HEM501 2.1 21.9 1.0 SG A:CYS343 2.4 20.8 1.0 C4C A:HEM501 3.0 22.0 1.0 C4B A:HEM501 3.1 23.5 1.0 C1C A:HEM501 3.1 20.9 1.0 C4A A:HEM501 3.1 20.1 1.0 C1B A:HEM501 3.1 20.9 1.0 C1D A:HEM501 3.1 22.4 1.0 C1A A:HEM501 3.1 19.3 1.0 C4D A:HEM501 3.1 20.7 1.0 CB A:CYS343 3.4 18.2 1.0 CHC A:HEM501 3.4 22.5 1.0 CHD A:HEM501 3.4 21.3 1.0 CHB A:HEM501 3.5 20.5 1.0 CHA A:HEM501 3.5 18.9 1.0 CA A:CYS343 4.0 21.9 1.0 C69 A:C3S502 4.2 23.1 1.0 C3C A:HEM501 4.3 20.8 1.0 C2C A:HEM501 4.3 20.8 1.0 C3B A:HEM501 4.3 19.1 1.0 C2B A:HEM501 4.3 23.1 1.0 C3A A:HEM501 4.3 19.9 1.0 C2A A:HEM501 4.3 15.3 1.0 C2D A:HEM501 4.3 23.2 1.0 C3D A:HEM501 4.3 23.4 1.0 N A:GLY345 4.6 19.1 1.0 C A:CYS343 4.6 20.1 1.0 N A:LEU344 4.7 22.9 1.0

Iron binding site 2 out of 2 in the X-Ray Crystal Structure of CYP142A2 From Mycobacterium Smegmatis, Complexed with Cholesterol Sulfate.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of X-Ray Crystal Structure of CYP142A2 From Mycobacterium Smegmatis, Complexed with Cholesterol Sulfate. within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe502 b:23.2 occ:1.00 FE B:HEM502 0.0 23.2 1.0 NB B:HEM502 2.0 21.1 1.0 ND B:HEM502 2.0 22.4 1.0 NA B:HEM502 2.1 22.1 1.0 NC B:HEM502 2.1 22.0 1.0 SG B:CYS343 2.4 19.4 1.0 C4B B:HEM502 3.0 19.3 1.0 C1C B:HEM502 3.0 20.5 1.0 C4D B:HEM502 3.1 19.9 1.0 C1D B:HEM502 3.1 19.5 1.0 C1B B:HEM502 3.1 23.1 1.0 C1A B:HEM502 3.1 20.3 1.0 C4A B:HEM502 3.1 21.5 1.0 C4C B:HEM502 3.1 19.5 1.0 CB B:CYS343 3.4 19.6 1.0 CHC B:HEM502 3.4 20.7 1.0 CHA B:HEM502 3.4 18.6 1.0 CHD B:HEM502 3.5 19.4 1.0 CHB B:HEM502 3.5 19.4 1.0 CA B:CYS343 4.0 20.1 1.0 C3B B:HEM502 4.3 21.4 1.0 C2C B:HEM502 4.3 23.0 1.0 C2D B:HEM502 4.3 16.0 1.0 C3D B:HEM502 4.3 21.8 1.0 C69 B:C3S501 4.3 19.1 1.0 C2B B:HEM502 4.3 20.9 1.0 C3A B:HEM502 4.3 19.2 1.0 C3C B:HEM502 4.3 22.3 1.0 C2A B:HEM502 4.3 19.4 1.0 N B:GLY345 4.6 21.6 1.0 C B:CYS343 4.6 25.7 1.0 N B:LEU344 4.7 21.2 1.0 O B:GLY233 5.0 19.3 1.0

D.J.Frank, Y.Madrona, P.R.Ortiz De Montellano. Cholesterol Ester Oxidation By Mycobacterial Cytochromes P450. J.Biol.Chem. 2014.
ISSN: ESSN 1083-351X
PubMed: 25210044
DOI: 10.1074/JBC.M114.602771