Iron in PDB 2pg6: Crystal Structure of Human Microsomal P450 2A6 L240C/N297Q

All present enzymatic activity of Crystal Structure of Human Microsomal P450 2A6 L240C/N297Q:
1.14.14.1;

The structure of Crystal Structure of Human Microsomal P450 2A6 L240C/N297Q, PDB code: 2pg6 was solved by S.Sansen, M.H.Hsu, C.D.Stout, E.F.Johnson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.53
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	70.700, 158.245, 103.764, 90.00, 92.09, 90.00
R / Rfree (%)	20.9 / 26.1

The binding sites of Iron atom in the Crystal Structure of Human Microsomal P450 2A6 L240C/N297Q (pdb code 2pg6). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Human Microsomal P450 2A6 L240C/N297Q, PDB code: 2pg6:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Human Microsomal P450 2A6 L240C/N297Q


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 Human Microsomal P450 2A6 L240C/N297Q within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:21.6 occ:1.00 FE A:HEM500 0.0 21.6 1.0 NC A:HEM500 2.0 21.9 1.0 NA A:HEM500 2.1 20.5 1.0 NB A:HEM500 2.1 20.6 1.0 ND A:HEM500 2.1 21.8 1.0 SG A:CYS439 2.3 23.8 1.0 C1C A:HEM500 3.0 22.1 1.0 C1D A:HEM500 3.0 21.2 1.0 C4B A:HEM500 3.0 20.6 1.0 C4A A:HEM500 3.0 22.4 1.0 C4C A:HEM500 3.0 22.6 1.0 C1B A:HEM500 3.1 21.2 1.0 C4D A:HEM500 3.1 22.1 1.0 C1A A:HEM500 3.1 20.7 1.0 CHC A:HEM500 3.3 20.1 1.0 CHD A:HEM500 3.3 20.7 1.0 CHB A:HEM500 3.3 22.0 1.0 CHA A:HEM500 3.4 21.4 1.0 CB A:CYS439 3.4 24.7 1.0 C2C A:HEM500 4.2 21.9 1.0 C2D A:HEM500 4.2 23.6 1.0 C3A A:HEM500 4.3 21.4 1.0 C3C A:HEM500 4.3 22.8 1.0 C3B A:HEM500 4.3 22.0 1.0 C3D A:HEM500 4.3 21.6 1.0 C2A A:HEM500 4.3 21.4 1.0 C2B A:HEM500 4.3 20.7 1.0 CA A:CYS439 4.3 26.2 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Human Microsomal P450 2A6 L240C/N297Q


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 Human Microsomal P450 2A6 L240C/N297Q within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe500 b:29.0 occ:1.00 FE B:HEM500 0.0 29.0 1.0 NC B:HEM500 2.0 26.0 1.0 NB B:HEM500 2.0 26.3 1.0 ND B:HEM500 2.1 26.0 1.0 NA B:HEM500 2.1 27.7 1.0 SG B:CYS439 2.3 29.4 1.0 C1D B:HEM500 3.0 26.3 1.0 C1C B:HEM500 3.0 26.4 1.0 C4B B:HEM500 3.0 26.7 1.0 C1B B:HEM500 3.0 27.8 1.0 C4C B:HEM500 3.0 26.1 1.0 C4A B:HEM500 3.0 29.2 1.0 C4D B:HEM500 3.1 27.2 1.0 C1A B:HEM500 3.1 28.7 1.0 CHB B:HEM500 3.3 28.8 1.0 CHC B:HEM500 3.3 26.6 1.0 CHD B:HEM500 3.3 27.1 1.0 CHA B:HEM500 3.4 29.6 1.0 CB B:CYS439 3.4 29.5 1.0 C2C B:HEM500 4.2 25.3 1.0 C2D B:HEM500 4.2 28.0 1.0 C3B B:HEM500 4.2 27.5 1.0 C3C B:HEM500 4.2 26.7 1.0 C2B B:HEM500 4.3 28.8 1.0 C3A B:HEM500 4.3 28.2 1.0 C3D B:HEM500 4.3 27.9 1.0 C2A B:HEM500 4.3 27.4 1.0 CA B:CYS439 4.4 29.5 1.0 O B:GLY301 4.9 37.3 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Human Microsomal P450 2A6 L240C/N297Q


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Human Microsomal P450 2A6 L240C/N297Q within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe500 b:24.2 occ:1.00 FE C:HEM500 0.0 24.2 1.0 NB C:HEM500 2.0 21.8 1.0 NC C:HEM500 2.0 23.2 1.0 NA C:HEM500 2.1 22.2 1.0 ND C:HEM500 2.1 22.7 1.0 SG C:CYS439 2.3 26.8 1.0 C1D C:HEM500 3.0 24.1 1.0 C4B C:HEM500 3.0 22.3 1.0 C1C C:HEM500 3.0 23.8 1.0 C4A C:HEM500 3.0 24.2 1.0 C1B C:HEM500 3.0 23.1 1.0 C4D C:HEM500 3.0 24.3 1.0 C4C C:HEM500 3.0 23.2 1.0 C1A C:HEM500 3.1 23.5 1.0 CHC C:HEM500 3.3 21.6 1.0 CHB C:HEM500 3.3 24.8 1.0 CHD C:HEM500 3.3 23.8 1.0 CHA C:HEM500 3.4 22.6 1.0 CB C:CYS439 3.4 26.0 1.0 C2D C:HEM500 4.2 24.5 1.0 C2C C:HEM500 4.2 24.7 1.0 C3A C:HEM500 4.2 24.4 1.0 C3B C:HEM500 4.2 24.7 1.0 C2B C:HEM500 4.3 24.1 1.0 C3D C:HEM500 4.3 26.0 1.0 C2A C:HEM500 4.3 23.9 1.0 C3C C:HEM500 4.3 24.7 1.0 CA C:CYS439 4.3 27.7 1.0 O C:GLY301 4.9 32.4 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Human Microsomal P450 2A6 L240C/N297Q


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Human Microsomal P450 2A6 L240C/N297Q within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe500 b:26.6 occ:1.00 FE D:HEM500 0.0 26.6 1.0 NC D:HEM500 2.0 24.9 1.0 NA D:HEM500 2.1 25.4 1.0 NB D:HEM500 2.1 26.1 1.0 ND D:HEM500 2.1 25.9 1.0 SG D:CYS439 2.3 29.3 1.0 C1C D:HEM500 3.0 25.5 1.0 C4B D:HEM500 3.0 25.6 1.0 C1D D:HEM500 3.0 26.1 1.0 C4A D:HEM500 3.0 26.5 1.0 C1B D:HEM500 3.0 26.9 1.0 C4C D:HEM500 3.0 25.6 1.0 C4D D:HEM500 3.1 26.8 1.0 C1A D:HEM500 3.1 26.9 1.0 CHC D:HEM500 3.3 25.6 1.0 CHB D:HEM500 3.3 26.3 1.0 CHD D:HEM500 3.3 27.0 1.0 CB D:CYS439 3.3 30.9 1.0 CHA D:HEM500 3.4 26.5 1.0 C2C D:HEM500 4.2 23.9 1.0 C2D D:HEM500 4.2 28.1 1.0 C3A D:HEM500 4.2 26.4 1.0 C3C D:HEM500 4.2 25.0 1.0 C3B D:HEM500 4.3 26.6 1.0 CA D:CYS439 4.3 30.5 1.0 C3D D:HEM500 4.3 27.0 1.0 C2A D:HEM500 4.3 27.1 1.0 C2B D:HEM500 4.3 27.8 1.0 O D:GLY301 4.9 32.6 1.0

S.Sansen, M.H.Hsu, C.D.Stout, E.F.Johnson. Structural Insight Into the Altered Substrate Specificity of Human Cytochrome P450 2A6 Mutants. Arch.Biochem.Biophys. V. 464 197 2007.
ISSN: ISSN 0003-9861
PubMed: 17540336
DOI: 10.1016/J.ABB.2007.04.028