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Fluorine 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:

Zinc (Zn) 1 atom
Arsenic (As) 2 atoms
Iron (Fe) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine 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 Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4uh9

Go back to Fluorine Binding Sites List in 4uh9
Fluorine binding site 1 out of 3 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 Fluorine with other atoms in the F 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:F800

b:68.3
occ:1.00
 F17 A:S85800 0.0 68.3 1.0
C13 A:S85800 1.4 64.8 1.0
C12 A:S85800 2.4 61.0 1.0
C14 A:S85800 2.4 63.7 1.0
C3D A:HEM500 2.9 28.1 1.0
C2D A:HEM500 2.9 28.1 1.0
CBD A:HEM500 3.3 55.4 1.0
CAD A:HEM500 3.3 40.7 1.0
CZ A:PHE355 3.4 32.1 1.0
C4D A:HEM500 3.4 29.5 1.0
CMD A:HEM500 3.4 34.7 1.0
C1D A:HEM500 3.4 31.1 1.0
CE1 A:PHE355 3.6 31.3 1.0
C11 A:S85800 3.6 55.1 1.0
C15 A:S85800 3.7 61.9 1.0
ND A:HEM500 3.8 22.7 1.0
CG2 A:VAL338 3.9 38.7 1.0
SD A:MET341 3.9 47.3 1.0
CHA A:HEM500 4.1 28.7 1.0
CHD A:HEM500 4.2 33.3 1.0
C16 A:S85800 4.2 55.1 1.0
CG1 A:VAL338 4.3 36.0 1.0
CGD A:HEM500 4.3 65.3 1.0
CB A:VAL338 4.4 39.5 1.0
O1D A:HEM500 4.4 72.5 1.0
C05 A:S85800 4.6 37.5 1.0
CE2 A:PHE355 4.7 32.1 1.0
C09 A:S85800 4.8 59.4 1.0
N18 A:S85800 4.9 75.8 1.0
C4C A:HEM500 4.9 30.7 1.0
CD1 A:PHE355 5.0 32.2 1.0

Fluorine binding site 2 out of 3 in 4uh9

Go back to Fluorine Binding Sites List in 4uh9
Fluorine binding site 2 out of 3 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 Fluorine with other atoms in the F 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
A:F801

b:70.1
occ:1.00
 F17 A:S85801 0.0 70.1 1.0
C13 A:S85801 1.3 71.4 1.0
C14 A:S85801 2.4 68.4 1.0
C12 A:S85801 2.4 67.9 1.0
C15 A:S85801 3.7 66.3 1.0
C11 A:S85801 3.7 70.0 1.0
C16 A:S85801 4.1 68.8 1.0
N01 A:S85801 4.8 77.0 1.0
N18 A:S85801 4.8 61.8 1.0
N02 A:S85801 4.9 71.3 1.0
C09 A:S85801 4.9 63.3 1.0
C21 A:S85801 4.9 62.1 1.0
C02 A:S85801 5.0 76.4 1.0

Fluorine binding site 3 out of 3 in 4uh9

Go back to Fluorine Binding Sites List in 4uh9
Fluorine binding site 3 out of 3 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 Fluorine with other atoms in the F binding site number 3 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:F800

b:67.9
occ:1.00
 F17 B:S85800 0.0 67.9 1.0
C13 B:S85800 1.4 72.2 1.0
C12 B:S85800 2.4 63.6 1.0
C14 B:S85800 2.4 73.8 1.0
C3D B:HEM500 2.8 38.5 1.0
CBD B:HEM500 2.9 46.8 1.0
C2D B:HEM500 3.0 41.8 1.0
C4D B:HEM500 3.1 40.9 1.0
CAD B:HEM500 3.4 41.5 1.0
C1D B:HEM500 3.4 44.2 1.0
ND B:HEM500 3.6 45.1 1.0
CMD B:HEM500 3.6 35.7 1.0
C11 B:S85800 3.6 60.9 1.0
CZ B:PHE355 3.7 35.7 1.0
C15 B:S85800 3.7 72.8 1.0
CE1 B:PHE355 3.7 36.0 1.0
CHA B:HEM500 3.8 35.8 1.0
CG2 B:VAL338 4.0 40.9 1.0
SD B:MET341 4.1 48.4 1.0
C16 B:S85800 4.2 68.2 1.0
CHD B:HEM500 4.3 41.1 1.0
CGD B:HEM500 4.3 51.6 1.0
C05 B:S85800 4.5 53.1 1.0
CG1 B:VAL338 4.5 40.3 1.0
CB B:VAL338 4.5 40.9 1.0
O1D B:HEM500 4.7 58.1 1.0
C1A B:HEM500 4.7 39.5 1.0
C09 B:S85800 4.8 56.5 1.0
N18 B:S85800 4.9 79.1 1.0
FE B:HEM500 5.0 40.0 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: Thu Aug 1 06:00:48 2024

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