Iron in PDB 2fdy: Microsomal P450 2A6 with the Inhibitor Adrithiol Bound

All present enzymatic activity of Microsomal P450 2A6 with the Inhibitor Adrithiol Bound:
1.14.14.1;

The structure of Microsomal P450 2A6 with the Inhibitor Adrithiol Bound, PDB code: 2fdy was solved by J.K.Yano, 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)	42.41 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	70.197, 156.620, 103.997, 90.00, 91.79, 90.00
R / Rfree (%)	21.2 / 25

The binding sites of Iron atom in the Microsomal P450 2A6 with the Inhibitor Adrithiol Bound (pdb code 2fdy). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Microsomal P450 2A6 with the Inhibitor Adrithiol Bound, PDB code: 2fdy:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Microsomal P450 2A6 with the Inhibitor Adrithiol Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Microsomal P450 2A6 with the Inhibitor Adrithiol Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:17.8 occ:1.00 FE A:HEM500 0.0 17.8 1.0 NC A:HEM500 2.0 17.3 1.0 NA A:HEM500 2.1 17.6 1.0 ND A:HEM500 2.1 17.3 1.0 NB A:HEM500 2.1 16.6 1.0 SG A:CYS439 2.3 16.2 1.0 N_1 A:D4G501 2.3 28.3 1.0 C1D A:HEM500 3.0 16.4 1.0 C1C A:HEM500 3.0 16.2 1.0 C4B A:HEM500 3.0 15.4 1.0 C4C A:HEM500 3.0 16.6 1.0 C4A A:HEM500 3.0 20.3 1.0 C4D A:HEM500 3.0 17.1 1.0 C1B A:HEM500 3.1 16.5 1.0 C1A A:HEM500 3.1 17.7 1.0 C1 A:D4G501 3.2 31.8 1.0 C2 A:D4G501 3.2 31.3 1.0 CHC A:HEM500 3.3 14.7 1.0 CHD A:HEM500 3.3 14.2 1.0 CB A:CYS439 3.3 17.1 1.0 CHB A:HEM500 3.3 18.2 1.0 CHA A:HEM500 3.4 16.3 1.0 CA A:CYS439 4.2 17.8 1.0 C2C A:HEM500 4.2 17.4 1.0 C2D A:HEM500 4.2 17.9 1.0 C3C A:HEM500 4.2 15.5 1.0 C3A A:HEM500 4.3 18.5 1.0 C3D A:HEM500 4.3 15.4 1.0 C3B A:HEM500 4.3 15.0 1.0 C2A A:HEM500 4.3 17.3 1.0 C2B A:HEM500 4.3 15.0 1.0 C5 A:D4G501 4.5 35.5 1.0 C3 A:D4G501 4.5 34.0 1.0

Iron binding site 2 out of 4 in the Microsomal P450 2A6 with the Inhibitor Adrithiol Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Microsomal P450 2A6 with the Inhibitor Adrithiol Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe500 b:20.6 occ:1.00 FE B:HEM500 0.0 20.6 1.0 NC B:HEM500 2.0 20.5 1.0 NB B:HEM500 2.1 19.4 1.0 NA B:HEM500 2.1 19.7 1.0 ND B:HEM500 2.1 20.8 1.0 N_1 B:D4G501 2.3 26.5 1.0 SG B:CYS439 2.3 19.5 1.0 C1C B:HEM500 3.0 19.9 1.0 C4B B:HEM500 3.0 19.6 1.0 C1D B:HEM500 3.0 20.3 1.0 C1B B:HEM500 3.0 20.6 1.0 C4A B:HEM500 3.0 22.0 1.0 C4C B:HEM500 3.0 20.8 1.0 C4D B:HEM500 3.1 18.4 1.0 C1A B:HEM500 3.1 19.1 1.0 C2 B:D4G501 3.2 31.4 1.0 C1 B:D4G501 3.2 29.6 1.0 CHC B:HEM500 3.3 20.6 1.0 CHD B:HEM500 3.3 20.4 1.0 CHB B:HEM500 3.3 19.1 1.0 CHA B:HEM500 3.4 19.9 1.0 CB B:CYS439 3.4 19.8 1.0 C2C B:HEM500 4.2 21.2 1.0 C2D B:HEM500 4.2 19.9 1.0 C3C B:HEM500 4.3 22.3 1.0 C3B B:HEM500 4.3 20.3 1.0 C3D B:HEM500 4.3 20.3 1.0 C3A B:HEM500 4.3 19.8 1.0 C2B B:HEM500 4.3 19.0 1.0 C2A B:HEM500 4.3 19.6 1.0 CA B:CYS439 4.3 21.0 1.0 C3 B:D4G501 4.5 33.3 1.0 C5 B:D4G501 4.5 31.9 1.0

Iron binding site 3 out of 4 in the Microsomal P450 2A6 with the Inhibitor Adrithiol Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Microsomal P450 2A6 with the Inhibitor Adrithiol Bound within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe500 b:19.2 occ:1.00 FE C:HEM500 0.0 19.2 1.0 NB C:HEM500 2.1 19.1 1.0 NC C:HEM500 2.1 19.7 1.0 NA C:HEM500 2.1 19.4 1.0 ND C:HEM500 2.1 20.0 1.0 SG C:CYS439 2.2 20.4 1.0 N_1 C:D4G501 2.3 28.5 1.0 C1D C:HEM500 3.0 20.8 1.0 C4B C:HEM500 3.0 20.4 1.0 C1C C:HEM500 3.0 20.3 1.0 C4A C:HEM500 3.0 17.7 1.0 C1B C:HEM500 3.0 20.1 1.0 C4D C:HEM500 3.0 19.2 1.0 C4C C:HEM500 3.1 20.6 1.0 C1 C:D4G501 3.1 33.2 1.0 C1A C:HEM500 3.1 16.0 1.0 C2 C:D4G501 3.2 31.9 1.0 CHC C:HEM500 3.3 19.1 1.0 CHB C:HEM500 3.3 17.0 1.0 CHD C:HEM500 3.3 18.5 1.0 CHA C:HEM500 3.4 18.2 1.0 CB C:CYS439 3.4 19.8 1.0 C2D C:HEM500 4.2 19.1 1.0 C2C C:HEM500 4.2 21.6 1.0 C3A C:HEM500 4.3 17.3 1.0 C3D C:HEM500 4.3 19.4 1.0 C3B C:HEM500 4.3 18.7 1.0 C2B C:HEM500 4.3 17.9 1.0 C3C C:HEM500 4.3 21.9 1.0 C2A C:HEM500 4.3 18.1 1.0 CA C:CYS439 4.3 18.8 1.0 C5 C:D4G501 4.4 37.0 1.0 C3 C:D4G501 4.6 35.0 1.0

Iron binding site 4 out of 4 in the Microsomal P450 2A6 with the Inhibitor Adrithiol Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Microsomal P450 2A6 with the Inhibitor Adrithiol Bound within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe500 b:21.8 occ:1.00 FE D:HEM500 0.0 21.8 1.0 NC D:HEM500 2.0 22.4 1.0 NB D:HEM500 2.1 21.5 1.0 ND D:HEM500 2.1 22.1 1.0 NA D:HEM500 2.1 21.5 1.0 SG D:CYS439 2.3 20.5 1.0 N_1 D:D4G501 2.3 35.7 1.0 C1C D:HEM500 3.0 19.7 1.0 C4B D:HEM500 3.0 20.8 1.0 C1D D:HEM500 3.0 23.5 1.0 C2 D:D4G501 3.0 40.0 1.0 C4A D:HEM500 3.0 21.3 1.0 C1B D:HEM500 3.1 21.2 1.0 C4D D:HEM500 3.1 22.6 1.0 C4C D:HEM500 3.1 19.9 1.0 C1A D:HEM500 3.1 19.4 1.0 CHC D:HEM500 3.3 19.0 1.0 C1 D:D4G501 3.3 42.1 1.0 CB D:CYS439 3.3 21.6 1.0 CHD D:HEM500 3.3 21.1 1.0 CHB D:HEM500 3.3 19.4 1.0 CHA D:HEM500 3.4 20.8 1.0 C2C D:HEM500 4.2 20.3 1.0 C2D D:HEM500 4.2 23.2 1.0 CA D:CYS439 4.2 21.1 1.0 C3C D:HEM500 4.3 21.0 1.0 C3D D:HEM500 4.3 22.3 1.0 C3B D:HEM500 4.3 20.4 1.0 C3A D:HEM500 4.3 20.3 1.0 C2B D:HEM500 4.3 19.4 1.0 C2A D:HEM500 4.3 20.1 1.0 C3 D:D4G501 4.4 43.2 1.0 C5 D:D4G501 4.6 44.2 1.0

J.K.Yano, T.T.Denton, M.A.Cerny, X.Zhang, E.F.Johnson, J.R.Cashman. Synthetic Inhibitors of Cytochrome P-450 2A6: Inhibitory Activity, Difference Spectra, Mechanism of Inhibition, and Protein Cocrystallization. J.Med.Chem. V. 49 6987 2006.
ISSN: ISSN 0022-2623
PubMed: 17125252
DOI: 10.1021/JM060519R