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Fluorine in PDB 3nli: Structure of Endothelial Nitric Oxide Synthase N368D Mutant 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 N368D Mutant 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 N368D Mutant 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 N368D Mutant Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine, PDB code: 3nli was solved by S.L.Delker, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.70 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.959, 106.797, 156.628, 90.00, 90.00, 90.00
R / Rfree (%) 16.9 / 20.3

Other elements in 3nli:

The structure of Structure of Endothelial Nitric Oxide Synthase N368D Mutant 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 N368D Mutant Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine (pdb code 3nli). 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 N368D Mutant Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine, PDB code: 3nli:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3nli

Go back to Fluorine Binding Sites List in 3nli
Fluorine binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase N368D Mutant 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 N368D Mutant 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:27.8
occ:1.00
 F13 A:JRR800 0.0 27.8 1.0
C13 A:JRR800 1.3 28.2 1.0
C12 A:JRR800 2.4 29.3 1.0
C14 A:JRR800 2.4 28.8 1.0
N A:GLY357 3.3 20.7 1.0
CD1 A:PHE355 3.4 21.4 1.0
C1C A:HEM500 3.4 18.8 1.0
CE1 A:PHE355 3.5 20.0 1.0
C A:SER356 3.6 21.1 1.0
C11 A:JRR800 3.7 30.3 1.0
C15 A:JRR800 3.7 28.8 1.0
CA A:SER356 3.7 21.1 1.0
O A:PRO336 3.7 22.5 1.0
CHC A:HEM500 3.7 19.1 1.0
C2C A:HEM500 3.7 19.8 1.0
NC A:HEM500 3.8 20.6 1.0
CA A:GLY357 4.1 20.7 1.0
C16 A:JRR800 4.2 29.5 1.0
C3C A:HEM500 4.2 19.1 1.0
C4C A:HEM500 4.2 19.9 1.0
N A:SER356 4.2 20.9 1.0
O A:PHE355 4.2 20.8 1.0
C4B A:HEM500 4.2 20.9 1.0
CMC A:HEM500 4.3 19.9 1.0
C A:PHE355 4.4 21.3 1.0
O A:SER356 4.4 20.8 1.0
NB A:HEM500 4.5 20.5 1.0
C A:PRO336 4.6 22.7 1.0
FE A:HEM500 4.7 21.5 1.0
CG A:PHE355 4.7 21.0 1.0
CZ A:PHE355 4.9 19.9 1.0
C4 A:JRR800 4.9 30.5 1.0
CG2 A:VAL338 4.9 21.1 1.0
CB A:SER356 5.0 21.2 1.0
CG A:PRO336 5.0 21.4 1.0
N A:VAL338 5.0 22.9 1.0

Fluorine binding site 2 out of 2 in 3nli

Go back to Fluorine Binding Sites List in 3nli
Fluorine binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase N368D Mutant 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 N368D Mutant 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:29.2
occ:1.00
 F13 B:JRR800 0.0 29.2 1.0
C13 B:JRR800 1.3 29.8 1.0
C14 B:JRR800 2.4 28.6 1.0
C12 B:JRR800 2.4 29.9 1.0
N B:GLY357 3.2 22.1 1.0
O B:PRO336 3.5 22.7 1.0
CD1 B:PHE355 3.5 20.7 1.0
C1C B:HEM500 3.5 20.8 1.0
C B:SER356 3.6 22.3 1.0
CA B:SER356 3.6 22.3 1.0
C15 B:JRR800 3.6 27.8 1.0
C11 B:JRR800 3.6 29.2 1.0
CE1 B:PHE355 3.7 20.4 1.0
CHC B:HEM500 3.8 20.8 1.0
C2C B:HEM500 3.8 19.1 1.0
NC B:HEM500 3.8 20.2 1.0
CA B:GLY357 4.1 22.1 1.0
O B:PHE355 4.1 22.4 1.0
C16 B:JRR800 4.1 28.4 1.0
N B:SER356 4.2 22.2 1.0
C4B B:HEM500 4.3 21.5 1.0
C3C B:HEM500 4.3 19.1 1.0
C4C B:HEM500 4.3 19.4 1.0
CMC B:HEM500 4.4 19.6 1.0
C B:PHE355 4.4 22.1 1.0
O B:SER356 4.5 22.9 1.0
NB B:HEM500 4.5 20.5 1.0
C B:PRO336 4.6 22.2 1.0
FE B:HEM500 4.7 21.2 1.0
CG B:PHE355 4.8 22.0 1.0
CB B:SER356 4.8 22.5 1.0
CG B:PRO336 4.9 21.2 1.0
C4 B:JRR800 4.9 29.0 1.0
C B:GLY357 4.9 22.4 1.0
CB B:PRO336 4.9 21.1 1.0
CG2 B:VAL338 5.0 21.6 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 18:05:19 2025

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