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Fluorine in PDB 4d37: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine

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

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

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine, PDB code: 4d37 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) 63.047 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.240, 106.380, 156.550, 90.00, 90.00, 90.00
R / Rfree (%) 18.15 / 22.92

Other elements in 4d37:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine 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 N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine (pdb code 4d37). 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 N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine, PDB code: 4d37:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4d37

Go back to Fluorine Binding Sites List in 4d37
Fluorine binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine


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

b:73.3
occ:1.00
 F7' A:9HL800 0.0 73.3 1.0
C3' A:9HL800 1.3 67.5 1.0
C4' A:9HL800 2.4 64.0 1.0
C2' A:9HL800 2.4 63.6 1.0
CZ3 B:TRP76 3.6 49.0 1.0
C5' A:9HL800 3.6 61.3 1.0
C1' A:9HL800 3.6 59.2 1.0
CH2 B:TRP76 4.1 49.9 1.0
C6' A:9HL800 4.1 61.0 1.0
CE3 B:TRP76 4.6 49.7 1.0
C23 A:9HL800 4.9 53.6 1.0
CD1 A:LEU107 5.0 79.2 1.0

Fluorine binding site 2 out of 2 in 4d37

Go back to Fluorine Binding Sites List in 4d37
Fluorine binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine


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

b:76.9
occ:1.00
 F7' B:9HL800 0.0 76.9 1.0
C3' B:9HL800 1.3 73.6 1.0
C4' B:9HL800 2.4 73.1 1.0
C2' B:9HL800 2.4 68.8 1.0
CZ3 A:TRP76 3.4 47.5 1.0
C5' B:9HL800 3.6 71.0 1.0
C1' B:9HL800 3.6 65.8 1.0
CH2 A:TRP76 3.8 50.0 1.0
C6' B:9HL800 4.1 68.7 1.0
CE3 A:TRP76 4.5 47.1 1.0
CD1 B:LEU107 4.8 62.1 1.0
C23 B:9HL800 4.9 57.5 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 00:50:30 2024

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