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Fluorine in PDB 3nle: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine, PDB code: 3nle was solved by H.Ji, S.L.Delker, H.Li, P.Martasek, L.Roman, T.L.Poulos, R.B.Silverman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.41 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.501, 107.561, 158.315, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 20.6

Other elements in 3nle:

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-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 Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine (pdb code 3nle). 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 Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine, PDB code: 3nle:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3nle

Go back to Fluorine Binding Sites List in 3nle
Fluorine binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-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 Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:54.9
occ:1.00
 F13 A:JRR800 0.0 54.9 1.0
C13 A:JRR800 1.3 54.1 1.0
C12 A:JRR800 2.4 53.6 1.0
C14 A:JRR800 2.4 53.4 1.0
N A:GLY357 3.4 42.3 1.0
CD1 A:PHE355 3.6 45.5 1.0
C1C A:HEM500 3.6 41.8 1.0
C11 A:JRR800 3.6 54.5 1.0
CE1 A:PHE355 3.7 44.8 1.0
C15 A:JRR800 3.7 52.8 1.0
C A:SER356 3.7 43.2 1.0
O A:PRO336 3.8 46.1 1.0
CA A:SER356 3.8 43.1 1.0
C2C A:HEM500 3.8 40.5 1.0
CHC A:HEM500 3.9 40.4 1.0
NC A:HEM500 3.9 42.5 1.0
C3C A:HEM500 4.2 41.4 1.0
C16 A:JRR800 4.2 54.4 1.0
CA A:GLY357 4.2 43.6 1.0
O A:PHE355 4.2 43.4 1.0
C4C A:HEM500 4.2 42.1 1.0
N A:SER356 4.3 43.8 1.0
CMC A:HEM500 4.3 39.0 1.0
C4B A:HEM500 4.3 42.8 1.0
C A:PHE355 4.5 43.6 1.0
O A:SER356 4.5 42.5 1.0
FE A:HEM500 4.6 43.1 1.0
NB A:HEM500 4.6 42.5 1.0
C A:PRO336 4.7 45.7 1.0
CG A:PHE355 4.8 44.6 1.0
CG2 A:VAL338 4.8 44.2 1.0
C4 A:JRR800 4.8 54.9 1.0

Fluorine binding site 2 out of 2 in 3nle

Go back to Fluorine Binding Sites List in 3nle
Fluorine binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-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 Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:57.6
occ:1.00
 F13 B:JRR800 0.0 57.6 1.0
C13 B:JRR800 1.3 55.9 1.0
C12 B:JRR800 2.4 54.7 1.0
C14 B:JRR800 2.4 53.5 1.0
N B:GLY357 3.3 46.1 1.0
C1C B:HEM500 3.5 43.7 1.0
C11 B:JRR800 3.6 53.9 1.0
C15 B:JRR800 3.6 52.3 1.0
CD1 B:PHE355 3.7 45.4 1.0
C B:SER356 3.7 45.9 1.0
CHC B:HEM500 3.7 44.6 1.0
C2C B:HEM500 3.8 42.7 1.0
CE1 B:PHE355 3.8 44.9 1.0
NC B:HEM500 3.8 43.7 1.0
CA B:SER356 3.8 45.8 1.0
O B:PRO336 3.9 47.1 1.0
CA B:GLY357 4.0 45.9 1.0
C16 B:JRR800 4.1 52.9 1.0
C4B B:HEM500 4.2 43.7 1.0
C4C B:HEM500 4.2 41.9 1.0
C3C B:HEM500 4.2 42.3 1.0
CMC B:HEM500 4.3 39.9 1.0
N B:SER356 4.4 45.6 1.0
O B:PHE355 4.4 45.0 1.0
NB B:HEM500 4.4 43.6 1.0
FE B:HEM500 4.5 44.2 1.0
O B:SER356 4.5 45.6 1.0
C B:PHE355 4.6 45.4 1.0
C B:PRO336 4.8 46.7 1.0
C4 B:JRR800 4.9 55.2 1.0
CG B:PRO336 4.9 46.7 1.0
CG B:PHE355 5.0 45.7 1.0
C B:GLY357 5.0 46.2 1.0

Reference:

H.Ji, S.L.Delker, H.Li, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Exploration of the Active Site of Neuronal Nitric Oxide Synthase By the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives. J.Med.Chem. V. 53 7804 2010.
ISSN: ISSN 0022-2623
PubMed: 20958055
DOI: 10.1021/JM100947X
Page generated: Wed Jul 31 20:55:28 2024

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