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Fluorine in PDB 6ng7: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ng7 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) 82.06 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.190, 121.801, 164.120, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 23

Other elements in 6ng7:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine (pdb code 6ng7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ng7:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6ng7

Go back to Fluorine Binding Sites List in 6ng7
Fluorine binding site 1 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:0.1
occ:1.00
 F13 A:KLD803 0.0 0.1 1.0
C13 A:KLD803 1.3 0.7 1.0
C12 A:KLD803 2.4 0.2 1.0
C14 A:KLD803 2.4 0.9 1.0
OE1 A:GLN483 2.6 85.3 1.0
CD A:GLN483 3.0 73.6 1.0
CA A:PRO570 3.3 30.9 1.0
CG A:GLN483 3.4 50.1 1.0
CB A:PRO570 3.5 20.2 1.0
N A:ALA571 3.5 31.5 1.0
OH A:TYR593 3.5 32.4 1.0
C11 A:KLD803 3.6 92.5 1.0
C15 A:KLD803 3.6 0.2 1.0
O A:HOH1003 3.7 30.4 1.0
NE2 A:GLN483 3.8 79.6 1.0
C A:PRO570 3.8 32.8 1.0
CB A:GLN483 4.1 32.3 1.0
C16 A:KLD803 4.1 0.9 1.0
CZ A:TYR593 4.2 33.5 1.0
OH A:TYR567 4.5 47.8 1.0
CE2 A:TYR593 4.5 28.9 1.0
CE1 A:TYR567 4.6 32.5 1.0
O A:HOH902 4.6 63.7 1.0
N A:PRO570 4.6 31.0 1.0
C A:ALA571 4.7 35.0 1.0
CA A:ALA571 4.7 31.5 1.0
O A:ALA571 4.7 42.4 1.0
O A:LEU569 4.8 30.1 1.0
C09 A:KLD803 4.9 76.2 1.0
C17 A:KLD803 4.9 0.4 1.0
O A:PRO570 4.9 34.1 1.0
CG A:PRO570 5.0 26.5 1.0

Fluorine binding site 2 out of 4 in 6ng7

Go back to Fluorine Binding Sites List in 6ng7
Fluorine binding site 2 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:0.3
occ:1.00
 F23 A:KLD803 0.0 0.3 1.0
C23 A:KLD803 1.4 0.3 1.0
C24 A:KLD803 2.4 0.9 1.0
C22 A:KLD803 2.4 0.7 1.0
O4 A:H4B802 2.9 47.7 1.0
O A:HOH1180 3.1 65.9 1.0
O2A A:HEM801 3.2 55.4 1.0
N21 A:KLD803 3.3 0.7 1.0
C21 A:KLD803 3.3 0.7 1.0
C25 A:KLD803 3.4 0.6 1.0
O1A A:HEM801 3.8 59.1 1.0
CGA A:HEM801 3.9 53.5 1.0
C4 A:H4B802 3.9 43.7 1.0
O A:HOH1076 4.0 56.7 1.0
N3 A:H4B802 4.1 47.7 1.0
NH1 A:ARG601 4.1 41.4 1.0
C18 A:KLD803 4.7 0.7 1.0
CZ A:ARG601 4.7 42.9 1.0
NH2 A:ARG601 4.7 47.0 1.0
CH2 A:TRP683 4.7 49.8 1.0
C17 A:KLD803 4.9 0.4 1.0

Fluorine binding site 3 out of 4 in 6ng7

Go back to Fluorine Binding Sites List in 6ng7
Fluorine binding site 3 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F804

b:96.8
occ:1.00
 F13 B:KLD804 0.0 96.8 1.0
C13 B:KLD804 1.3 87.7 1.0
C12 B:KLD804 2.4 73.4 1.0
C14 B:KLD804 2.4 88.8 1.0
N B:ALA571 3.1 27.6 1.0
OE1 B:GLN483 3.1 79.2 1.0
CD B:GLN483 3.1 76.6 1.0
CA B:PRO570 3.2 30.7 1.0
CB B:PRO570 3.4 29.3 1.0
CG B:GLN483 3.4 64.4 1.0
C B:PRO570 3.5 31.4 1.0
C11 B:KLD804 3.6 65.5 1.0
C15 B:KLD804 3.6 88.9 1.0
O B:HOH986 3.7 34.5 1.0
NE2 B:GLN483 3.8 76.9 1.0
CB B:GLN483 3.9 51.0 1.0
OH B:TYR593 4.0 42.1 1.0
C16 B:KLD804 4.1 75.4 1.0
C B:ALA571 4.2 32.4 1.0
CA B:ALA571 4.2 30.4 1.0
O B:ALA571 4.3 40.2 1.0
O B:PRO570 4.5 31.0 1.0
N B:VAL572 4.6 33.4 1.0
N B:PRO570 4.6 28.0 1.0
CZ B:TYR593 4.6 42.1 1.0
CG2 B:VAL572 4.8 29.9 1.0
O B:LEU569 4.8 35.5 1.0
CE2 B:TYR593 4.9 24.9 1.0
C09 B:KLD804 4.9 52.6 1.0
C17 B:KLD804 4.9 97.3 1.0
CE1 B:TYR567 4.9 45.0 1.0
CG B:PRO570 4.9 35.8 1.0

Fluorine binding site 4 out of 4 in 6ng7

Go back to Fluorine Binding Sites List in 6ng7
Fluorine binding site 4 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F804

b:0.3
occ:1.00
 F23 B:KLD804 0.0 0.3 1.0
C23 B:KLD804 1.4 0.6 1.0
O B:HOH1078 2.2 93.0 1.0
C22 B:KLD804 2.4 0.4 1.0
C24 B:KLD804 2.4 1.0 1.0
N21 B:KLD804 3.4 0.3 1.0
C25 B:KLD804 3.5 0.4 1.0
O B:HOH1098 3.6 74.4 1.0
C21 B:KLD804 3.9 0.3 1.0
O2A B:HEM802 4.4 69.6 1.0
O4 B:H4B803 4.5 58.6 1.0
C18 B:KLD804 4.6 0.8 1.0
O B:HOH1034 4.7 51.7 1.0

Reference:

H.T.Do, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having A 2-Aminopyridine Scaffold. J. Med. Chem. V. 62 2690 2019.
ISSN: ISSN 1520-4804
PubMed: 30802056
DOI: 10.1021/ACS.JMEDCHEM.8B02032
Page generated: Tue Jul 15 13:24:12 2025

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