Atomistry » Iron » PDB 2eut-2fkz » 2fdv
Atomistry »
  Iron »
    PDB 2eut-2fkz »
      2fdv »

Iron in PDB 2fdv: Microsomal P450 2A6 with the Inhibitor N-Methyl(5-(Pyridin- 3-Yl)Furan-2-Yl)Methanamine Bound

Enzymatic activity of Microsomal P450 2A6 with the Inhibitor N-Methyl(5-(Pyridin- 3-Yl)Furan-2-Yl)Methanamine Bound

All present enzymatic activity of Microsomal P450 2A6 with the Inhibitor N-Methyl(5-(Pyridin- 3-Yl)Furan-2-Yl)Methanamine Bound:
1.14.14.1;

Protein crystallography data

The structure of Microsomal P450 2A6 with the Inhibitor N-Methyl(5-(Pyridin- 3-Yl)Furan-2-Yl)Methanamine Bound, PDB code: 2fdv 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) 33.80 / 1.65
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 69.927, 157.430, 103.897, 90.00, 92.21, 90.00
R / Rfree (%) 18.8 / 22

Iron Binding Sites:

The binding sites of Iron atom in the Microsomal P450 2A6 with the Inhibitor N-Methyl(5-(Pyridin- 3-Yl)Furan-2-Yl)Methanamine Bound (pdb code 2fdv). 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 N-Methyl(5-(Pyridin- 3-Yl)Furan-2-Yl)Methanamine Bound, PDB code: 2fdv:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 2fdv

Go back to Iron Binding Sites List in 2fdv
Iron binding site 1 out of 4 in the Microsomal P450 2A6 with the Inhibitor N-Methyl(5-(Pyridin- 3-Yl)Furan-2-Yl)Methanamine 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 N-Methyl(5-(Pyridin- 3-Yl)Furan-2-Yl)Methanamine Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:16.7
occ:1.00
 FE A:HEM500 0.0 16.7 1.0
NC A:HEM500 2.0 17.3 1.0
NA A:HEM500 2.0 15.8 1.0
NB A:HEM500 2.0 14.1 1.0
ND A:HEM500 2.1 15.5 1.0
N_2 A:D2G501 2.2 17.1 1.0
SG A:CYS439 2.3 18.2 1.0
C4B A:HEM500 3.0 12.5 1.0
C1D A:HEM500 3.0 17.6 1.0
C1C A:HEM500 3.1 13.5 1.0
C4D A:HEM500 3.1 14.7 1.0
C4C A:HEM500 3.1 17.8 1.0
C4A A:HEM500 3.1 15.1 1.0
C1A A:HEM500 3.1 15.3 1.0
C1B A:HEM500 3.1 15.7 1.0
C10 A:D2G501 3.1 20.0 1.0
C11 A:D2G501 3.1 23.5 1.0
CHD A:HEM500 3.4 15.9 1.0
CHC A:HEM500 3.4 14.4 1.0
CB A:CYS439 3.4 17.6 1.0
CHB A:HEM500 3.4 14.4 1.0
CHA A:HEM500 3.4 14.6 1.0
CA A:CYS439 4.2 17.1 1.0
C2D A:HEM500 4.2 16.6 1.0
C3A A:HEM500 4.3 15.7 1.0
C2B A:HEM500 4.3 13.5 1.0
C3B A:HEM500 4.3 14.4 1.0
C3C A:HEM500 4.3 17.4 1.0
C2C A:HEM500 4.3 17.6 1.0
C2A A:HEM500 4.3 15.3 1.0
C3D A:HEM500 4.3 14.4 1.0
C_9 A:D2G501 4.5 17.2 1.0
N A:GLY441 4.9 18.0 1.0
C A:CYS439 5.0 19.0 1.0

Iron binding site 2 out of 4 in 2fdv

Go back to Iron Binding Sites List in 2fdv
Iron binding site 2 out of 4 in the Microsomal P450 2A6 with the Inhibitor N-Methyl(5-(Pyridin- 3-Yl)Furan-2-Yl)Methanamine 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 N-Methyl(5-(Pyridin- 3-Yl)Furan-2-Yl)Methanamine Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:22.0
occ:1.00
 FE B:HEM500 0.0 22.0 1.0
NC B:HEM500 2.0 20.9 1.0
NA B:HEM500 2.1 22.1 1.0
NB B:HEM500 2.1 19.8 1.0
ND B:HEM500 2.1 21.7 1.0
N_2 B:D2G501 2.3 24.5 1.0
SG B:CYS439 2.4 22.3 1.0
C4D B:HEM500 3.0 21.1 1.0
C4B B:HEM500 3.0 21.4 1.0
C1C B:HEM500 3.0 20.9 1.0
C1D B:HEM500 3.0 21.9 1.0
C1A B:HEM500 3.1 20.3 1.0
C1B B:HEM500 3.1 20.0 1.0
C4A B:HEM500 3.1 20.6 1.0
C4C B:HEM500 3.1 22.1 1.0
C10 B:D2G501 3.2 25.6 1.0
C11 B:D2G501 3.3 26.4 1.0
CHC B:HEM500 3.4 19.9 1.0
CHA B:HEM500 3.4 20.9 1.0
CHB B:HEM500 3.4 19.9 1.0
CHD B:HEM500 3.4 22.6 1.0
CB B:CYS439 3.4 21.6 1.0
CA B:CYS439 4.2 21.3 1.0
C2C B:HEM500 4.2 22.2 1.0
C3A B:HEM500 4.2 20.2 1.0
C2D B:HEM500 4.2 22.0 1.0
C3D B:HEM500 4.2 21.1 1.0
C2A B:HEM500 4.3 19.9 1.0
C3C B:HEM500 4.3 22.6 1.0
C3B B:HEM500 4.3 21.3 1.0
C2B B:HEM500 4.3 21.7 1.0
C_9 B:D2G501 4.5 23.6 1.0
N B:GLY441 4.9 25.7 1.0

Iron binding site 3 out of 4 in 2fdv

Go back to Iron Binding Sites List in 2fdv
Iron binding site 3 out of 4 in the Microsomal P450 2A6 with the Inhibitor N-Methyl(5-(Pyridin- 3-Yl)Furan-2-Yl)Methanamine 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 N-Methyl(5-(Pyridin- 3-Yl)Furan-2-Yl)Methanamine 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
NA C:HEM500 2.0 18.3 1.0
NC C:HEM500 2.0 19.2 1.0
NB C:HEM500 2.1 18.7 1.0
ND C:HEM500 2.1 19.7 1.0
N_2 C:D2G501 2.2 22.2 1.0
SG C:CYS439 2.3 21.0 1.0
C1C C:HEM500 3.0 18.5 1.0
C4B C:HEM500 3.0 19.8 1.0
C1D C:HEM500 3.0 19.5 1.0
C4A C:HEM500 3.0 17.8 1.0
C1A C:HEM500 3.1 17.5 1.0
C4D C:HEM500 3.1 17.2 1.0
C4C C:HEM500 3.1 20.1 1.0
C1B C:HEM500 3.1 18.8 1.0
C10 C:D2G501 3.1 23.1 1.0
C11 C:D2G501 3.1 28.8 1.0
CHC C:HEM500 3.3 17.6 1.0
CHD C:HEM500 3.4 18.9 1.0
CHB C:HEM500 3.4 17.5 1.0
CHA C:HEM500 3.4 17.5 1.0
CB C:CYS439 3.5 18.2 1.0
CA C:CYS439 4.2 18.7 1.0
C2C C:HEM500 4.2 18.7 1.0
C3A C:HEM500 4.2 19.0 1.0
C2D C:HEM500 4.2 19.8 1.0
C3B C:HEM500 4.2 19.8 1.0
C2A C:HEM500 4.3 17.8 1.0
C3C C:HEM500 4.3 20.2 1.0
C3D C:HEM500 4.3 17.9 1.0
C2B C:HEM500 4.3 18.7 1.0
C_9 C:D2G501 4.5 22.2 1.0
N C:GLY441 4.9 19.5 1.0
C C:CYS439 5.0 21.6 1.0

Iron binding site 4 out of 4 in 2fdv

Go back to Iron Binding Sites List in 2fdv
Iron binding site 4 out of 4 in the Microsomal P450 2A6 with the Inhibitor N-Methyl(5-(Pyridin- 3-Yl)Furan-2-Yl)Methanamine 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 N-Methyl(5-(Pyridin- 3-Yl)Furan-2-Yl)Methanamine Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe500

b:20.7
occ:1.00
 FE D:HEM500 0.0 20.7 1.0
NC D:HEM500 2.0 21.4 1.0
ND D:HEM500 2.0 22.4 1.0
NA D:HEM500 2.1 19.3 1.0
NB D:HEM500 2.1 20.2 1.0
N_2 D:D2G501 2.1 23.4 1.0
SG D:CYS439 2.3 22.7 1.0
C1D D:HEM500 3.0 22.7 1.0
C1C D:HEM500 3.0 20.4 1.0
C4C D:HEM500 3.1 23.7 1.0
C4B D:HEM500 3.1 16.8 1.0
C4A D:HEM500 3.1 17.8 1.0
C4D D:HEM500 3.1 20.2 1.0
C1B D:HEM500 3.1 17.6 1.0
C1A D:HEM500 3.1 19.4 1.0
C11 D:D2G501 3.1 28.3 1.0
C10 D:D2G501 3.2 23.1 1.0
CHD D:HEM500 3.4 23.5 1.0
CHC D:HEM500 3.4 18.2 1.0
CHB D:HEM500 3.4 18.7 1.0
CHA D:HEM500 3.4 21.4 1.0
CB D:CYS439 3.4 21.3 1.0
CA D:CYS439 4.1 20.9 1.0
C2C D:HEM500 4.2 20.4 1.0
C3C D:HEM500 4.2 22.5 1.0
C2D D:HEM500 4.2 23.4 1.0
C3B D:HEM500 4.3 16.8 1.0
C3A D:HEM500 4.3 16.2 1.0
C3D D:HEM500 4.3 21.6 1.0
C2A D:HEM500 4.3 18.2 1.0
C2B D:HEM500 4.3 17.4 1.0
C_9 D:D2G501 4.6 24.6 1.0
N D:GLY441 4.9 23.0 1.0
C D:CYS439 4.9 22.5 1.0

Reference:

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
Page generated: Thu Jul 17 01:03:31 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy