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Iron in PDB 4uh9: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)-5-Fluorophenyl)-N1,N2-Dimethylethane-1,2-Diamine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)-5-Fluorophenyl)-N1,N2-Dimethylethane-1,2-Diamine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)-5-Fluorophenyl)-N1,N2-Dimethylethane-1,2-Diamine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)-5-Fluorophenyl)-N1,N2-Dimethylethane-1,2-Diamine, PDB code: 4uh9 was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 88.46 / 2.14
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.215, 106.783, 157.914, 90.00, 90.00, 90.00
R / Rfree (%) 17.363 / 22.691

Other elements in 4uh9:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)-5-Fluorophenyl)-N1,N2-Dimethylethane-1,2-Diamine also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Zinc (Zn) 1 atom
Arsenic (As) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)-5-Fluorophenyl)-N1,N2-Dimethylethane-1,2-Diamine (pdb code 4uh9). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)-5-Fluorophenyl)-N1,N2-Dimethylethane-1,2-Diamine, PDB code: 4uh9:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4uh9

Go back to Iron Binding Sites List in 4uh9
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)-5-Fluorophenyl)-N1,N2-Dimethylethane-1,2-Diamine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)-5-Fluorophenyl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:35.4
occ:1.00
 FE A:HEM500 0.0 35.4 1.0
ND A:HEM500 1.8 22.7 1.0
NB A:HEM500 1.9 23.7 1.0
NA A:HEM500 2.0 33.1 1.0
NC A:HEM500 2.1 31.4 1.0
SG A:CYS186 2.6 38.8 1.0
C4D A:HEM500 2.8 29.5 1.0
C1D A:HEM500 2.9 31.1 1.0
C4B A:HEM500 2.9 30.7 1.0
C1A A:HEM500 3.0 29.2 1.0
C1B A:HEM500 3.0 27.5 1.0
C1C A:HEM500 3.0 25.4 1.0
C4A A:HEM500 3.0 28.0 1.0
C4C A:HEM500 3.1 30.7 1.0
CHA A:HEM500 3.3 28.7 1.0
CHC A:HEM500 3.4 27.4 1.0
CB A:CYS186 3.4 33.6 1.0
CHD A:HEM500 3.4 33.3 1.0
CHB A:HEM500 3.5 27.9 1.0
C3D A:HEM500 4.1 28.1 1.0
C03 A:S85800 4.1 34.1 1.0
C2D A:HEM500 4.1 28.1 1.0
C2B A:HEM500 4.2 24.5 1.0
C2A A:HEM500 4.2 32.5 1.0
C3B A:HEM500 4.2 26.3 1.0
C04 A:S85800 4.2 41.0 1.0
C3A A:HEM500 4.2 28.7 1.0
CA A:CYS186 4.2 34.7 1.0
C2C A:HEM500 4.2 30.5 1.0
C3C A:HEM500 4.3 28.3 1.0
NE1 A:TRP180 4.4 35.3 1.0
C07 A:S85800 4.5 33.5 1.0
C02 A:S85800 4.6 32.0 1.0
C05 A:S85800 4.8 37.5 1.0
N A:GLY188 4.9 36.0 1.0
CD1 A:TRP180 5.0 34.9 1.0

Iron binding site 2 out of 2 in 4uh9

Go back to Iron Binding Sites List in 4uh9
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)-5-Fluorophenyl)-N1,N2-Dimethylethane-1,2-Diamine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)-5-Fluorophenyl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:40.0
occ:1.00
 FE B:HEM500 0.0 40.0 1.0
ND B:HEM500 1.9 45.1 1.0
NA B:HEM500 2.0 44.0 1.0
NB B:HEM500 2.1 40.7 1.0
NC B:HEM500 2.1 46.7 1.0
SG B:CYS186 2.4 35.7 1.0
C1D B:HEM500 3.0 44.2 1.0
C4D B:HEM500 3.0 40.9 1.0
C1A B:HEM500 3.0 39.5 1.0
C4A B:HEM500 3.0 40.0 1.0
C1B B:HEM500 3.1 40.6 1.0
C4B B:HEM500 3.1 42.1 1.0
C4C B:HEM500 3.1 44.9 1.0
C1C B:HEM500 3.1 41.3 1.0
CHB B:HEM500 3.4 43.0 1.0
CHA B:HEM500 3.4 35.8 1.0
CHD B:HEM500 3.4 41.1 1.0
CHC B:HEM500 3.5 36.6 1.0
CB B:CYS186 3.5 34.5 1.0
C03 B:S85800 3.9 51.2 1.0
C04 B:S85800 4.0 54.1 1.0
C07 B:S85800 4.2 53.2 1.0
C2A B:HEM500 4.2 43.4 1.0
C3A B:HEM500 4.2 41.4 1.0
C2D B:HEM500 4.2 41.8 1.0
CA B:CYS186 4.3 32.6 1.0
C3D B:HEM500 4.3 38.5 1.0
C3C B:HEM500 4.3 42.8 1.0
C2B B:HEM500 4.3 42.3 1.0
C2C B:HEM500 4.3 43.9 1.0
C3B B:HEM500 4.4 40.1 1.0
NE1 B:TRP180 4.4 35.5 1.0
C02 B:S85800 4.6 49.2 1.0
C05 B:S85800 4.7 53.1 1.0
N B:VAL187 5.0 32.7 1.0
C B:CYS186 5.0 31.5 1.0
F17 B:S85800 5.0 67.9 1.0

Reference:

S.Kang, H.Li, W.Tang, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. 2-Aminopyridines with A Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity. J.Med.Chem. V. 58 5548 2015.
ISSN: ISSN 0022-2623
PubMed: 26120733
DOI: 10.1021/ACS.JMEDCHEM.5B00573
Page generated: Tue Aug 5 16:00:24 2025

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