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Fluorine in PDB 4d33: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (N1-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)-N2-(3-Fluorophenethyl)Ethane-1,2-Diamine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (N1-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)-N2-(3-Fluorophenethyl)Ethane-1,2-Diamine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (N1-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)-N2-(3-Fluorophenethyl)Ethane-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-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)-N2-(3-Fluorophenethyl)Ethane-1,2-Diamine, PDB code: 4d33 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) 47.623 / 2.09
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.936, 105.126, 154.388, 90.00, 90.00, 90.00
R / Rfree (%) 16.5 / 20.95

Other elements in 4d33:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (N1-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)-N2-(3-Fluorophenethyl)Ethane-1,2-Diamine also contains other interesting chemical elements:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (N1-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)-N2-(3-Fluorophenethyl)Ethane-1,2-Diamine (pdb code 4d33). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (N1-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)-N2-(3-Fluorophenethyl)Ethane-1,2-Diamine, PDB code: 4d33:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4d33

Go back to Fluorine Binding Sites List in 4d33
Fluorine binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (N1-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)-N2-(3-Fluorophenethyl)Ethane-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-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)-N2-(3-Fluorophenethyl)Ethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:55.2
occ:1.00
 F7' A:6J0800 0.0 55.2 1.0
C3' A:6J0800 1.4 52.5 1.0
C4' A:6J0800 2.4 44.8 1.0
C2' A:6J0800 2.4 48.3 1.0
O6 A:MTL870 3.0 42.4 1.0
CD1 A:TYR477 3.2 24.8 1.0
CG A:TYR477 3.5 27.7 1.0
C1' A:6J0800 3.6 41.9 1.0
C5' A:6J0800 3.7 39.9 1.0
CB A:TYR477 3.8 23.2 1.0
CE1 A:TYR477 3.8 27.8 1.0
O A:HOH2118 3.9 22.8 1.0
C6 A:MTL870 4.0 36.5 1.0
CD2 A:LEU107 4.1 38.9 1.0
C6' A:6J0800 4.1 41.3 1.0
CD2 A:TYR477 4.3 34.8 1.0
CZ A:TYR477 4.5 32.6 1.0
CA A:TYR477 4.7 23.6 1.0
CE2 A:TYR477 4.8 37.3 1.0
C22 A:6J0800 4.9 35.7 1.0
O A:GLN478 4.9 30.1 1.0
CD1 A:LEU107 5.0 42.8 1.0
C21 A:6J0800 5.0 28.2 1.0

Fluorine binding site 2 out of 2 in 4d33

Go back to Fluorine Binding Sites List in 4d33
Fluorine binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (N1-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)-N2-(3-Fluorophenethyl)Ethane-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-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)-N2-(3-Fluorophenethyl)Ethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:62.8
occ:1.00
 F7' B:6J0800 0.0 62.8 1.0
C3' B:6J0800 1.3 53.2 1.0
C2' B:6J0800 2.4 42.8 1.0
C4' B:6J0800 2.4 49.5 1.0
O6 B:MTL870 3.0 39.7 1.0
CD1 B:TYR477 3.6 18.1 1.0
C1' B:6J0800 3.6 34.3 1.0
C5' B:6J0800 3.7 41.0 1.0
CD2 B:LEU107 3.7 30.0 1.0
C6 B:MTL870 3.8 39.2 1.0
O B:HOH2079 3.9 22.6 1.0
CG B:TYR477 4.0 19.6 1.0
CB B:TYR477 4.1 18.3 1.0
C6' B:6J0800 4.1 37.6 1.0
CE1 B:TYR477 4.2 29.4 1.0
CD1 B:LEU107 4.6 30.3 1.0
C5 B:MTL870 4.6 39.7 1.0
O B:GLN478 4.7 22.4 1.0
CG B:LEU107 4.7 30.0 1.0
C22 B:6J0800 4.9 35.5 1.0
CD2 B:TYR477 4.9 28.9 1.0
ND2 B:ASN340 4.9 37.7 1.0

Reference:

P.Mukherjee, H.Li, I.F.Sevrioukova, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Novel 2,4-Disubstituted Pyrimidines As Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem. 2014.
ISSN: ESSN 1520-4804
PubMed: 25489882
DOI: 10.1021/JM501719E
Page generated: Thu Aug 1 00:50:23 2024

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