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Fluorine in PDB 3nlr: Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with 6-{{(3'R,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex 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 Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex 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 Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with 6-{{(3'R,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine, PDB code: 3nlr was solved by H.Li, S.L.Delker, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.56 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.450, 110.580, 164.050, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 23.5

Other elements in 3nlr:

The structure of Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex 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:

Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with 6-{{(3'R,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine (pdb code 3nlr). 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 Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex with 6-{{(3'R,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine, PDB code: 3nlr:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3nlr

Go back to Fluorine Binding Sites List in 3nlr
Fluorine binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex 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 Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex 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:92.2
occ:1.00
 F13 A:JRS800 0.0 92.2 1.0
C13 A:JRS800 1.4 87.5 1.0
C12 A:JRS800 2.3 84.0 1.0
C14 A:JRS800 2.4 87.4 1.0
CZ3 B:TRP306 3.3 65.6 1.0
C11 A:JRS800 3.6 81.2 1.0
C15 A:JRS800 3.7 83.6 1.0
CE3 B:TRP306 3.9 62.9 1.0
CH2 B:TRP306 4.1 64.0 1.0
C16 A:JRS800 4.1 82.6 1.0
O A:HOH6 4.3 52.4 1.0
C4 A:JRS800 4.8 77.8 1.0

Fluorine binding site 2 out of 2 in 3nlr

Go back to Fluorine Binding Sites List in 3nlr
Fluorine binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex 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 Neuronal Nitric Oxide Synthase D597N/M336V Mutant Heme Domain in Complex 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:93.0
occ:1.00
 F13 B:JRS800 0.0 93.0 1.0
C13 B:JRS800 1.3 87.3 1.0
C12 B:JRS800 2.3 84.0 1.0
C14 B:JRS800 2.4 85.3 1.0
CZ3 A:TRP306 3.1 63.5 1.0
CE3 A:TRP306 3.5 61.2 1.0
C11 B:JRS800 3.6 81.9 1.0
C15 B:JRS800 3.7 82.7 1.0
CH2 A:TRP306 3.8 64.0 1.0
C16 B:JRS800 4.1 81.6 1.0
CD2 A:TRP306 4.4 60.2 1.0
CZ2 A:TRP306 4.6 62.2 1.0
C4 B:JRS800 4.8 81.6 1.0
CE2 A:TRP306 4.9 59.6 1.0
CG1 B:VAL336 4.9 53.0 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: Mon Jul 14 18:06:20 2025

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