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Iron in PDB 2fdw: Crystal Structure of Human Microsomal P450 2A6 with the Inhibitor (5-(Pyridin-3-Yl)Furan-2-Yl)Methanamine Bound

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

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

Protein crystallography data

The structure of Crystal Structure of Human Microsomal P450 2A6 with the Inhibitor (5-(Pyridin-3-Yl)Furan-2-Yl)Methanamine Bound, PDB code: 2fdw 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) 34.59 / 2.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 69.746, 157.564, 103.789, 90.00, 91.88, 90.00
R / Rfree (%) 20.5 / 24.1

Iron Binding Sites:

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

Iron binding site 1 out of 4 in 2fdw

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

b:24.5
occ:1.00
 FE A:HEM500 0.0 24.5 1.0
NC A:HEM500 2.0 24.2 1.0
NA A:HEM500 2.1 22.9 1.0
NB A:HEM500 2.1 23.6 1.0
ND A:HEM500 2.1 22.8 1.0
SG A:CYS439 2.3 25.6 1.0
N_2 A:D3G501 2.3 23.8 1.0
C1C A:HEM500 3.0 23.8 1.0
C1D A:HEM500 3.0 25.1 1.0
C4B A:HEM500 3.0 23.4 1.0
C4A A:HEM500 3.0 25.0 1.0
C10 A:D3G501 3.1 28.0 1.0
C1B A:HEM500 3.1 24.0 1.0
C4C A:HEM500 3.1 24.6 1.0
C4D A:HEM500 3.1 24.1 1.0
C1A A:HEM500 3.1 23.0 1.0
CHC A:HEM500 3.3 21.9 1.0
CHD A:HEM500 3.3 22.9 1.0
CHB A:HEM500 3.3 23.0 1.0
CB A:CYS439 3.4 26.8 1.0
CHA A:HEM500 3.4 22.1 1.0
CA A:CYS439 4.2 28.0 1.0
C2C A:HEM500 4.2 23.1 1.0
C2D A:HEM500 4.2 24.3 1.0
C3A A:HEM500 4.3 23.1 1.0
C3C A:HEM500 4.3 22.4 1.0
C3D A:HEM500 4.3 22.5 1.0
C3B A:HEM500 4.3 22.9 1.0
C2A A:HEM500 4.3 23.6 1.0
C2B A:HEM500 4.3 23.3 1.0
C_9 A:D3G501 4.5 29.7 1.0
O A:GLY301 4.9 29.6 1.0
N A:GLY441 5.0 26.6 1.0

Iron binding site 2 out of 4 in 2fdw

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

b:29.3
occ:1.00
 FE B:HEM500 0.0 29.3 1.0
NC B:HEM500 2.0 29.5 1.0
NB B:HEM500 2.1 28.5 1.0
NA B:HEM500 2.1 29.8 1.0
ND B:HEM500 2.1 30.7 1.0
N_2 B:D3G501 2.2 30.5 1.0
SG B:CYS439 2.3 30.7 1.0
C1C B:HEM500 3.0 30.9 1.0
C4B B:HEM500 3.0 29.1 1.0
C1D B:HEM500 3.0 30.9 1.0
C4A B:HEM500 3.0 30.8 1.0
C1B B:HEM500 3.0 29.6 1.0
C4C B:HEM500 3.1 30.3 1.0
C4D B:HEM500 3.1 31.7 1.0
C1A B:HEM500 3.1 29.6 1.0
C10 B:D3G501 3.1 31.7 1.0
CHC B:HEM500 3.3 28.9 1.0
CHB B:HEM500 3.3 27.3 1.0
CHD B:HEM500 3.3 30.4 1.0
CB B:CYS439 3.4 31.3 1.0
CHA B:HEM500 3.4 31.8 1.0
C2C B:HEM500 4.2 31.9 1.0
C2D B:HEM500 4.2 31.2 1.0
C3B B:HEM500 4.3 27.5 1.0
C3A B:HEM500 4.3 27.7 1.0
C3C B:HEM500 4.3 31.1 1.0
CA B:CYS439 4.3 32.2 1.0
C3D B:HEM500 4.3 32.4 1.0
C2B B:HEM500 4.3 27.7 1.0
C2A B:HEM500 4.3 29.5 1.0
C_9 B:D3G501 4.5 31.8 1.0
O B:GLY301 4.7 41.6 1.0

Iron binding site 3 out of 4 in 2fdw

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

b:27.0
occ:1.00
 FE C:HEM500 0.0 27.0 1.0
NB C:HEM500 2.0 25.6 1.0
NC C:HEM500 2.1 25.2 1.0
ND C:HEM500 2.1 26.9 1.0
NA C:HEM500 2.1 24.7 1.0
N_2 C:D3G501 2.3 26.6 1.0
SG C:CYS439 2.3 26.7 1.0
C10 C:D3G501 3.0 26.0 1.0
C1C C:HEM500 3.0 25.9 1.0
C4B C:HEM500 3.0 26.1 1.0
C1D C:HEM500 3.0 26.7 1.0
C1B C:HEM500 3.0 26.4 1.0
C4D C:HEM500 3.1 26.4 1.0
C4C C:HEM500 3.1 24.9 1.0
C4A C:HEM500 3.1 24.5 1.0
C1A C:HEM500 3.1 23.7 1.0
CHC C:HEM500 3.3 25.5 1.0
CHD C:HEM500 3.3 23.9 1.0
CHB C:HEM500 3.3 24.6 1.0
CB C:CYS439 3.4 26.2 1.0
CHA C:HEM500 3.4 23.8 1.0
C2C C:HEM500 4.2 25.4 1.0
C2D C:HEM500 4.2 25.9 1.0
C3B C:HEM500 4.3 26.2 1.0
C3D C:HEM500 4.3 25.4 1.0
C3C C:HEM500 4.3 26.6 1.0
C2B C:HEM500 4.3 24.8 1.0
C3A C:HEM500 4.3 25.1 1.0
CA C:CYS439 4.3 27.8 1.0
C2A C:HEM500 4.3 24.1 1.0
C_9 C:D3G501 4.4 26.6 1.0
O C:GLY301 4.8 29.1 1.0
N C:GLY441 5.0 29.5 1.0

Iron binding site 4 out of 4 in 2fdw

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

b:25.6
occ:1.00
 FE D:HEM500 0.0 25.6 1.0
NC D:HEM500 2.0 25.1 1.0
NB D:HEM500 2.1 25.1 1.0
ND D:HEM500 2.1 26.1 1.0
NA D:HEM500 2.1 23.0 1.0
SG D:CYS439 2.3 28.1 1.0
N_2 D:D3G501 2.3 23.1 1.0
C1C D:HEM500 3.0 25.6 1.0
C4B D:HEM500 3.0 24.9 1.0
C1D D:HEM500 3.0 25.6 1.0
C1B D:HEM500 3.1 23.5 1.0
C4D D:HEM500 3.1 24.8 1.0
C4C D:HEM500 3.1 25.6 1.0
C4A D:HEM500 3.1 21.4 1.0
C1A D:HEM500 3.1 23.5 1.0
C10 D:D3G501 3.1 21.6 1.0
CHC D:HEM500 3.3 22.6 1.0
CHD D:HEM500 3.3 25.3 1.0
CHB D:HEM500 3.3 22.4 1.0
CB D:CYS439 3.4 26.8 1.0
CHA D:HEM500 3.4 23.1 1.0
C2C D:HEM500 4.2 24.6 1.0
C2D D:HEM500 4.2 26.4 1.0
CA D:CYS439 4.2 28.3 1.0
C3C D:HEM500 4.3 26.6 1.0
C3B D:HEM500 4.3 23.6 1.0
C3D D:HEM500 4.3 25.3 1.0
C3A D:HEM500 4.3 22.8 1.0
C2B D:HEM500 4.3 23.3 1.0
C2A D:HEM500 4.3 22.8 1.0
C_9 D:D3G501 4.5 24.1 1.0
O D:GLY301 4.6 30.7 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: Sat Aug 3 21:18:08 2024

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