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Fluorine in PDB 4d38: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2- (1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2- (1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2- (1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2- (1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine, PDB code: 4d38 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) 78.170 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.870, 106.020, 156.340, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 23

Other elements in 4d38:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2- (1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine also contains other interesting chemical elements:

Arsenic (As) 2 atoms
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 (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2- (1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine (pdb code 4d38). 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 (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2- (1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine, PDB code: 4d38:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4d38

Go back to Fluorine Binding Sites List in 4d38
Fluorine binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2- (1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine


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 (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2- (1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:75.3
occ:1.00
 F7' A:L5Z800 0.0 75.3 1.0
C3' A:L5Z800 1.3 71.6 1.0
C2' A:L5Z800 2.4 67.7 1.0
C4' A:L5Z800 2.4 69.6 1.0
C1' A:L5Z800 3.6 64.5 1.0
C5' A:L5Z800 3.7 65.7 1.0
O A:HOH2079 3.7 55.5 1.0
CZ3 B:TRP76 3.9 60.9 1.0
C6' A:L5Z800 4.1 64.8 1.0
CE3 B:TRP76 4.6 60.6 1.0
CH2 B:TRP76 4.7 59.4 1.0
O A:HOH2030 4.8 59.7 1.0
C24 A:L5Z800 4.9 59.2 1.0

Fluorine binding site 2 out of 2 in 4d38

Go back to Fluorine Binding Sites List in 4d38
Fluorine binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2- (1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine


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 (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2- (1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:73.8
occ:1.00
 F7' B:L5Z800 0.0 73.8 1.0
C3' B:L5Z800 1.3 68.6 1.0
C2' B:L5Z800 2.4 64.2 1.0
C4' B:L5Z800 2.4 66.6 1.0
C1' B:L5Z800 3.6 63.7 1.0
C5' B:L5Z800 3.6 66.5 1.0
CZ3 A:TRP76 3.9 42.4 1.0
C6' B:L5Z800 4.1 65.3 1.0
CH2 A:TRP76 4.5 43.7 1.0
CE3 A:TRP76 4.8 42.3 1.0
C24 B:L5Z800 4.9 61.1 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 00:50:35 2024

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