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Fluorine in PDB 3nlf: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'S)-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'S)-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'S)-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'S)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine, PDB code: 3nlf 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) 38.19 / 2.32
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.121, 107.051, 157.310, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 22.4

Other elements in 3nlf:

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

Fluorine binding site 1 out of 2 in 3nlf

Go back to Fluorine Binding Sites List in 3nlf
Fluorine binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'S)-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'S)-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:72.6
occ:1.00
 F13 A:JRS800 0.0 72.6 1.0
C13 A:JRS800 1.4 72.6 1.0
C12 A:JRS800 2.4 71.8 1.0
C14 A:JRS800 2.4 72.0 1.0
C11 A:JRS800 3.7 69.9 1.0
C15 A:JRS800 3.7 70.9 1.0
C16 A:JRS800 4.2 70.1 1.0
CZ3 B:TRP76 4.5 33.7 1.0
O A:HOH1142 4.5 43.2 1.0
CE3 B:TRP76 4.8 32.3 1.0
C4 A:JRS800 4.9 66.3 1.0

Fluorine binding site 2 out of 2 in 3nlf

Go back to Fluorine Binding Sites List in 3nlf
Fluorine binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'S)-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'S)-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:71.1
occ:1.00
 F13 B:JRS800 0.0 71.1 1.0
C13 B:JRS800 1.3 70.2 1.0
C14 B:JRS800 2.4 71.0 1.0
C12 B:JRS800 2.4 69.0 1.0
CZ3 A:TRP76 3.4 31.8 1.0
CH2 A:TRP76 3.6 31.8 1.0
C15 B:JRS800 3.6 70.6 1.0
C11 B:JRS800 3.6 68.3 1.0
C16 B:JRS800 4.1 69.3 1.0
CE3 A:TRP76 4.5 30.3 1.0
CD1 B:LEU107 4.6 38.8 1.0
CZ2 A:TRP76 4.8 29.4 1.0
C4 B:JRS800 4.9 65.3 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 20:55:33 2024

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