Iron in PDB 2pg5: Crystal Structure of Human Microsomal P450 2A6 N297Q

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

The structure of Crystal Structure of Human Microsomal P450 2A6 N297Q, PDB code: 2pg5 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)	35.00 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	70.853, 157.972, 103.743, 90.00, 92.23, 90.00
R / Rfree (%)	21.5 / 23.9

The binding sites of Iron atom in the Crystal Structure of Human Microsomal P450 2A6 N297Q (pdb code 2pg5). 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 N297Q, PDB code: 2pg5:
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 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 N297Q within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:33.2 occ:1.00 FE A:HEM500 0.0 33.2 1.0 NC A:HEM500 2.0 29.0 1.0 NA A:HEM500 2.1 27.3 1.0 NB A:HEM500 2.1 27.3 1.0 ND A:HEM500 2.1 28.3 1.0 SG A:CYS439 2.3 25.2 1.0 O A:HOH502 2.6 29.5 1.0 C1C A:HEM500 3.0 27.6 1.0 C4B A:HEM500 3.0 26.5 1.0 C1D A:HEM500 3.0 28.2 1.0 C4A A:HEM500 3.0 26.4 1.0 C1B A:HEM500 3.0 25.6 1.0 C4C A:HEM500 3.1 27.7 1.0 C4D A:HEM500 3.1 27.3 1.0 C1A A:HEM500 3.1 25.8 1.0 CHC A:HEM500 3.3 24.7 1.0 CHB A:HEM500 3.3 24.4 1.0 CHD A:HEM500 3.3 25.4 1.0 CB A:CYS439 3.3 25.6 1.0 CHA A:HEM500 3.4 25.5 1.0 C2C A:HEM500 4.2 28.2 1.0 C2D A:HEM500 4.2 28.4 1.0 CA A:CYS439 4.2 25.7 1.0 C3A A:HEM500 4.2 26.2 1.0 C2A A:HEM500 4.3 25.6 1.0 C3C A:HEM500 4.3 27.8 1.0 C3B A:HEM500 4.3 24.4 1.0 C3D A:HEM500 4.3 27.5 1.0 C2B A:HEM500 4.3 24.4 1.0 O2 A:EDO501 4.9 42.9 1.0 N A:GLY441 5.0 28.6 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Human Microsomal P450 2A6 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 N297Q within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe500 b:28.1 occ:1.00 FE B:HEM500 0.0 28.1 1.0 NC B:HEM500 2.0 29.3 1.0 NB B:HEM500 2.1 28.4 1.0 NA B:HEM500 2.1 28.4 1.0 ND B:HEM500 2.1 30.4 1.0 SG B:CYS439 2.3 28.2 1.0 O B:HOH502 2.5 38.8 1.0 C1C B:HEM500 3.0 30.0 1.0 C4B B:HEM500 3.0 29.1 1.0 C1D B:HEM500 3.0 30.7 1.0 C4A B:HEM500 3.0 26.9 1.0 C4C B:HEM500 3.0 29.7 1.0 C1B B:HEM500 3.0 28.7 1.0 C4D B:HEM500 3.1 30.9 1.0 C1A B:HEM500 3.1 28.6 1.0 CHC B:HEM500 3.3 28.5 1.0 CB B:CYS439 3.3 27.0 1.0 CHD B:HEM500 3.3 28.5 1.0 CHB B:HEM500 3.3 25.0 1.0 CHA B:HEM500 3.4 29.7 1.0 C2C B:HEM500 4.2 29.5 1.0 C2D B:HEM500 4.2 31.1 1.0 C3C B:HEM500 4.2 31.1 1.0 C3A B:HEM500 4.3 26.1 1.0 CA B:CYS439 4.3 26.6 1.0 C3B B:HEM500 4.3 28.9 1.0 C2A B:HEM500 4.3 27.3 1.0 C2B B:HEM500 4.3 28.7 1.0 C3D B:HEM500 4.3 31.4 1.0 O2 B:EDO501 4.7 40.0 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Human Microsomal P450 2A6 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 N297Q within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe500 b:24.9 occ:1.00 FE C:HEM500 0.0 24.9 1.0 NC C:HEM500 2.0 30.2 1.0 NB C:HEM500 2.1 29.3 1.0 NA C:HEM500 2.1 28.2 1.0 ND C:HEM500 2.1 29.8 1.0 SG C:CYS439 2.3 29.6 1.0 O C:HOH502 2.5 33.2 1.0 C1C C:HEM500 3.0 27.7 1.0 C4B C:HEM500 3.0 28.1 1.0 C1D C:HEM500 3.0 28.1 1.0 C4A C:HEM500 3.0 25.2 1.0 C1B C:HEM500 3.0 27.1 1.0 C4C C:HEM500 3.1 29.1 1.0 C4D C:HEM500 3.1 27.2 1.0 C1A C:HEM500 3.1 25.3 1.0 CHC C:HEM500 3.3 27.1 1.0 CHD C:HEM500 3.3 27.3 1.0 CHB C:HEM500 3.3 24.1 1.0 CB C:CYS439 3.4 26.5 1.0 CHA C:HEM500 3.4 25.1 1.0 C2C C:HEM500 4.2 29.2 1.0 C2D C:HEM500 4.2 27.8 1.0 C3A C:HEM500 4.3 25.4 1.0 C3B C:HEM500 4.3 27.9 1.0 C3C C:HEM500 4.3 29.1 1.0 C3D C:HEM500 4.3 28.1 1.0 CA C:CYS439 4.3 27.4 1.0 C2A C:HEM500 4.3 25.1 1.0 C2B C:HEM500 4.3 26.5 1.0 O2 C:EDO501 4.8 40.9 1.0 O C:GLY301 4.9 35.2 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Human Microsomal P450 2A6 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 N297Q within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe500 b:37.5 occ:1.00 FE D:HEM500 0.0 37.5 1.0 NC D:HEM500 2.0 33.7 1.0 NA D:HEM500 2.1 32.6 1.0 NB D:HEM500 2.1 33.5 1.0 ND D:HEM500 2.1 32.8 1.0 SG D:CYS439 2.3 32.6 1.0 O D:HOH502 2.6 32.5 1.0 C1C D:HEM500 3.0 32.9 1.0 C1D D:HEM500 3.0 31.8 1.0 C4B D:HEM500 3.0 32.5 1.0 C4A D:HEM500 3.0 30.3 1.0 C1B D:HEM500 3.0 31.8 1.0 C4C D:HEM500 3.0 33.3 1.0 C4D D:HEM500 3.1 30.3 1.0 C1A D:HEM500 3.1 30.2 1.0 CHC D:HEM500 3.3 31.2 1.0 CHD D:HEM500 3.3 31.8 1.0 CHB D:HEM500 3.3 30.9 1.0 CB D:CYS439 3.3 33.2 1.0 CHA D:HEM500 3.4 29.9 1.0 C2C D:HEM500 4.2 31.1 1.0 C2D D:HEM500 4.2 30.2 1.0 C3A D:HEM500 4.2 30.3 1.0 CA D:CYS439 4.3 31.5 1.0 C3C D:HEM500 4.3 31.8 1.0 C2A D:HEM500 4.3 30.5 1.0 C3D D:HEM500 4.3 30.7 1.0 C3B D:HEM500 4.3 32.1 1.0 C2B D:HEM500 4.3 31.9 1.0 O D:GLY301 4.8 38.3 1.0 O2 D:EDO501 5.0 43.2 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