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Fluorine in PDB 4d35: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine, PDB code: 4d35 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) 87.78 / 2.18
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.633, 105.896, 156.954, 90.00, 90.00, 90.00
R / Rfree (%) 18.56 / 23.957

Other elements in 4d35:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine 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-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine (pdb code 4d35). 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-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine, PDB code: 4d35:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4d35

Go back to Fluorine Binding Sites List in 4d35
Fluorine binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine


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-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:0.5
occ:1.00
 F7' A:4E8800 0.0 0.5 1.0
C3' A:4E8800 1.4 0.7 1.0
C4' A:4E8800 2.4 0.0 1.0
C2' A:4E8800 2.4 0.5 1.0
C5' A:4E8800 3.7 0.4 1.0
C1' A:4E8800 3.7 0.4 1.0
CZ3 B:TRP76 4.0 64.0 1.0
C6' A:4E8800 4.2 0.7 1.0
CH2 B:TRP76 4.4 63.4 1.0
CE3 B:TRP76 4.9 62.1 1.0
C22 A:4E8800 5.0 81.4 1.0

Fluorine binding site 2 out of 2 in 4d35

Go back to Fluorine Binding Sites List in 4d35
Fluorine binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine


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-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:0.7
occ:1.00
 F7' B:4E8800 0.0 0.7 1.0
C3' B:4E8800 1.3 0.3 1.0
C4' B:4E8800 2.4 0.6 1.0
C2' B:4E8800 2.4 0.4 1.0
CZ3 A:TRP76 3.2 63.5 1.0
CH2 A:TRP76 3.5 61.5 1.0
C5' B:4E8800 3.6 0.6 1.0
C1' B:4E8800 3.7 96.4 1.0
CD1 B:LEU107 4.1 76.9 1.0
C6' B:4E8800 4.1 0.9 1.0
CE3 A:TRP76 4.3 60.9 1.0
CD2 B:LEU107 4.7 88.0 1.0
CZ2 A:TRP76 4.7 60.1 1.0
C22 B:4E8800 4.9 88.7 1.0
CG1 B:VAL106 4.9 66.6 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 00:50:26 2024

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