Fluorine in PDB 6ngf: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(2,3-Difluoro-5-(2-(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 (R)-6-(2,3-Difluoro-5-(2-(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 (R)-6-(2,3-Difluoro-5-(2-(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 (R)-6-(2,3-Difluoro-5-(2-(1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ngf 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) 82.35 / 1.99
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.330, 121.760, 164.700, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 22.7

Other elements in 6ngf:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(2,3-Difluoro-5-(2-(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 (R)-6-(2,3-Difluoro-5-(2-(1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine (pdb code 6ngf). 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 (R)-6-(2,3-Difluoro-5-(2-(1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ngf:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6ngf

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

b:48.7
occ:1.00
 F12 A:KN4803 0.0 48.7 1.0
C12 A:KN4803 1.3 50.4 1.0
C13 A:KN4803 2.3 50.0 1.0
C11 A:KN4803 2.4 45.6 1.0
F13 A:KN4803 2.7 53.4 1.0
C09 A:KN4803 2.8 33.7 1.0
OH A:TYR593 2.9 29.5 1.0
O A:HOH994 3.2 45.9 1.0
C14 A:KN4803 3.6 40.5 1.0
C16 A:KN4803 3.6 46.6 1.0
CZ A:TYR593 3.7 29.0 1.0
CB A:PRO570 3.8 16.3 1.0
CE2 A:TYR593 3.9 32.5 1.0
CA A:PRO570 4.0 28.1 1.0
OH A:TYR567 4.0 43.4 1.0
C15 A:KN4803 4.1 50.4 1.0
CG A:GLN483 4.3 27.7 1.0
O A:HOH1035 4.3 38.4 1.0
C08 A:KN4803 4.3 34.3 1.0
CE1 A:TYR567 4.4 23.9 1.0
O A:HOH982 4.6 26.9 1.0
N A:ALA571 4.7 25.7 1.0
O A:HOH992 4.7 58.1 1.0
CZ A:TYR567 4.7 31.3 1.0
CE1 A:TYR593 4.8 24.5 1.0
C A:PRO570 4.8 27.5 1.0
CB A:GLN483 4.9 23.5 1.0
C06 A:KN4803 4.9 31.3 1.0

Fluorine binding site 2 out of 4 in 6ngf

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

b:53.4
occ:1.00
 F13 A:KN4803 0.0 53.4 1.0
C13 A:KN4803 1.3 50.0 1.0
C12 A:KN4803 2.4 50.4 1.0
C14 A:KN4803 2.4 40.5 1.0
O A:HOH992 2.7 58.1 1.0
F12 A:KN4803 2.7 48.7 1.0
CD A:ARG486 3.0 34.6 1.0
OH A:TYR567 3.0 43.4 1.0
NE A:ARG486 3.2 36.8 1.0
O A:HOH994 3.4 45.9 1.0
CZ A:ARG486 3.5 30.6 1.0
NH1 A:ARG486 3.5 28.0 1.0
C15 A:KN4803 3.6 50.4 1.0
C11 A:KN4803 3.6 45.6 1.0
CG A:GLN483 3.9 27.7 1.0
OE1 A:GLN483 4.0 46.2 1.0
CD A:GLN483 4.0 37.7 1.0
C16 A:KN4803 4.1 46.6 1.0
OH A:TYR593 4.2 29.5 1.0
CZ A:TYR567 4.3 31.3 1.0
NH2 A:ARG486 4.4 33.8 1.0
CG A:ARG486 4.4 32.1 1.0
CB A:GLN483 4.5 23.5 1.0
NE2 A:GLN483 4.7 41.9 1.0
CE1 A:TYR567 4.7 23.9 1.0
C09 A:KN4803 4.9 33.7 1.0
C17 A:KN4803 4.9 44.3 1.0
O A:ILE485 4.9 22.4 1.0

Fluorine binding site 3 out of 4 in 6ngf

Go back to Fluorine Binding Sites List in 6ngf
Fluorine binding site 3 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(2,3-Difluoro-5-(2-(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 (R)-6-(2,3-Difluoro-5-(2-(1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F804

b:71.0
occ:1.00
 F12 B:KN4804 0.0 71.0 1.0
C12 B:KN4804 1.3 65.6 1.0
C13 B:KN4804 2.4 65.5 1.0
C11 B:KN4804 2.4 59.3 1.0
F13 B:KN4804 2.7 68.5 1.0
C09 B:KN4804 2.8 39.6 1.0
OH B:TYR593 3.0 30.3 1.0
O B:HOH909 3.4 42.3 1.0
C14 B:KN4804 3.6 60.1 1.0
C16 B:KN4804 3.6 64.3 1.0
CZ B:TYR593 3.7 29.8 1.0
CB B:PRO570 3.9 22.6 1.0
CE2 B:TYR593 4.0 22.1 1.0
CA B:PRO570 4.0 27.9 1.0
OH B:TYR567 4.0 44.9 1.0
CG B:GLN483 4.1 43.2 1.0
C15 B:KN4804 4.1 64.4 1.0
C08 B:KN4804 4.3 34.0 1.0
CE1 B:TYR567 4.4 38.3 1.0
O B:HOH948 4.5 29.7 1.0
O B:HOH1061 4.5 50.8 1.0
N B:ALA571 4.5 24.1 1.0
O B:HOH970 4.6 59.2 1.0
C B:PRO570 4.6 27.0 1.0
CB B:GLN483 4.6 43.9 1.0
CZ B:TYR567 4.8 39.1 1.0
CE1 B:TYR593 4.8 31.3 1.0
C06 B:KN4804 4.8 32.2 1.0

Fluorine binding site 4 out of 4 in 6ngf

Go back to Fluorine Binding Sites List in 6ngf
Fluorine binding site 4 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(2,3-Difluoro-5-(2-(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 (R)-6-(2,3-Difluoro-5-(2-(1- Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F804

b:68.5
occ:1.00
 F13 B:KN4804 0.0 68.5 1.0
C13 B:KN4804 1.3 65.5 1.0
C12 B:KN4804 2.4 65.6 1.0
C14 B:KN4804 2.4 60.1 1.0
F12 B:KN4804 2.7 71.0 1.0
O B:HOH970 2.9 59.2 1.0
OH B:TYR567 2.9 44.9 1.0
NE B:ARG486 3.3 46.2 1.0
CZ B:ARG486 3.6 47.4 1.0
CD B:ARG486 3.6 46.3 1.0
C15 B:KN4804 3.6 64.4 1.0
C11 B:KN4804 3.6 59.3 1.0
CG B:GLN483 3.7 43.2 1.0
O B:HOH909 3.7 42.3 1.0
CD B:GLN483 4.0 44.8 1.0
OE1 B:GLN483 4.0 48.8 1.0
NH1 B:ARG486 4.0 35.3 1.0
NH2 B:ARG486 4.1 55.4 1.0
CB B:GLN483 4.1 43.9 1.0
C16 B:KN4804 4.1 64.3 1.0
CZ B:TYR567 4.2 39.1 1.0
OH B:TYR593 4.2 30.3 1.0
CG B:ARG486 4.3 44.2 1.0
O B:ILE485 4.7 32.5 1.0
CE1 B:TYR567 4.7 38.3 1.0
NE2 B:GLN483 4.8 43.9 1.0
C09 B:KN4804 4.8 39.6 1.0
C17 B:KN4804 4.9 66.7 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: Sun Dec 13 13:00:03 2020

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy