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Fluorine in PDB 6ngq: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ngq 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) 81.79 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.550, 111.760, 163.580, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 23.8

Other elements in 6ngq:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine (pdb code 6ngq). 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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ngq:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6ngq

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

b:0.4
occ:1.00
 F13 A:KLA803 0.0 0.4 1.0
C13 A:KLA803 1.3 0.2 1.0
C14 A:KLA803 2.4 0.8 1.0
C12 A:KLA803 2.4 0.8 1.0
O2D A:HEM801 2.9 69.1 1.0
CGD A:HEM801 3.6 58.5 1.0
CBD A:HEM801 3.6 47.8 1.0
C15 A:KLA803 3.6 0.1 1.0
C11 A:KLA803 3.6 88.2 1.0
O A:HOH938 3.8 65.7 1.0
SD A:MET570 3.8 46.2 1.0
CG1 A:VAL567 4.0 33.1 1.0
C16 A:KLA803 4.1 0.9 1.0
CE2 A:TYR706 4.2 68.3 1.0
CG A:MET570 4.3 47.9 1.0
CG2 A:VAL567 4.4 32.4 1.0
OD1 A:ASN569 4.4 42.0 1.0
O1D A:HEM801 4.7 50.9 1.0
C18 A:KLA803 4.8 0.3 1.0
CB A:VAL567 4.8 31.0 1.0
C09 A:KLA803 4.8 61.5 1.0
C17 A:KLA803 4.8 0.6 1.0
CE A:MET570 4.9 43.3 1.0
OH A:TYR706 5.0 73.8 1.0
CD2 A:TYR706 5.0 62.5 1.0

Fluorine binding site 2 out of 4 in 6ngq

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

b:0.2
occ:1.00
 F24 A:KLA803 0.0 0.2 1.0
C24 A:KLA803 1.4 0.1 1.0
C25 A:KLA803 2.4 0.4 1.0
C23 A:KLA803 2.4 0.2 1.0
CE3 B:TRP306 3.3 52.2 1.0
SD A:MET336 3.4 94.5 1.0
N21 A:KLA803 3.5 0.1 1.0
CE A:MET336 3.5 89.5 1.0
C22 A:KLA803 3.6 0.0 1.0
CZ3 B:TRP306 3.6 48.6 1.0
CD2 B:TRP306 3.8 47.6 1.0
O A:HOH964 4.0 79.8 1.0
CG A:MET336 4.2 76.5 1.0
CH2 B:TRP306 4.4 53.8 1.0
CG B:TRP306 4.5 45.9 1.0
CE2 B:TRP306 4.5 47.4 1.0
CB B:TRP306 4.8 43.4 1.0
CZ2 B:TRP306 4.8 49.6 1.0
C18 A:KLA803 4.8 0.3 1.0

Fluorine binding site 3 out of 4 in 6ngq

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

b:0.7
occ:1.00
 F13 B:KLA803 0.0 0.7 1.0
C13 B:KLA803 1.4 0.8 1.0
C12 B:KLA803 2.4 0.5 1.0
C14 B:KLA803 2.4 0.2 1.0
O2D B:HEM801 3.2 61.9 1.0
C11 B:KLA803 3.7 99.3 1.0
C15 B:KLA803 3.7 0.9 1.0
CGD B:HEM801 4.0 53.3 1.0
OD1 B:ASN569 4.1 32.0 1.0
C16 B:KLA803 4.2 0.1 1.0
CE2 B:TYR706 4.2 44.5 1.0
CBD B:HEM801 4.2 36.9 1.0
SD B:MET570 4.3 41.8 1.0
CG1 B:VAL567 4.3 22.2 1.0
CG B:MET570 4.6 31.8 1.0
CG2 B:VAL567 4.6 24.9 1.0
N21 B:KLA803 4.8 0.3 1.0
C09 B:KLA803 4.9 71.1 1.0
C18 B:KLA803 4.9 0.1 1.0
C17 B:KLA803 4.9 0.1 1.0
CD2 B:TYR706 5.0 50.1 1.0
CG B:ASN569 5.0 33.7 1.0

Fluorine binding site 4 out of 4 in 6ngq

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

b:0.8
occ:1.00
 F24 B:KLA803 0.0 0.8 1.0
C24 B:KLA803 1.4 0.8 1.0
C25 B:KLA803 2.3 0.2 1.0
C23 B:KLA803 2.4 0.8 1.0
N21 B:KLA803 3.0 0.3 1.0
C22 B:KLA803 3.3 0.9 1.0
C18 B:KLA803 4.0 0.1 1.0
CE B:MET336 4.7 95.0 1.0
O A:HOH1089 4.7 70.7 1.0
CZ3 A:TRP306 5.0 51.5 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: Thu Aug 1 22:54:05 2024

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