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Fluorine in PDB 6ngd: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-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-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-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-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ngd 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) 50.04 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.530, 121.970, 164.640, 90.00, 90.00, 90.00
R / Rfree (%) 20.4 / 23.9

Other elements in 6ngd:

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

Fluorine binding site 1 out of 6 in 6ngd

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

b:64.0
occ:1.00
 F12 A:KMS803 0.0 64.0 1.0
C12 A:KMS803 1.3 66.1 1.0
C13 A:KMS803 2.4 75.8 1.0
C11 A:KMS803 2.4 57.4 1.0
F13 A:KMS803 2.7 79.0 1.0
C09 A:KMS803 2.8 40.0 1.0
OH A:TYR593 3.1 36.2 1.0
O A:HOH1050 3.4 43.3 1.0
OH A:TYR567 3.6 50.2 1.0
C14 A:KMS803 3.6 71.4 1.0
C16 A:KMS803 3.6 64.2 1.0
CG A:GLN483 3.9 35.4 1.0
CA A:PRO570 4.1 33.0 1.0
CZ A:TYR593 4.1 35.6 1.0
CB A:PRO570 4.1 27.0 1.0
C15 A:KMS803 4.1 65.3 1.0
O A:HOH1054 4.2 33.3 1.0
CE2 A:TYR567 4.3 36.8 1.0
C08 A:KMS803 4.3 38.0 1.0
CE1 A:TYR593 4.4 34.7 1.0
CB A:GLN483 4.5 34.1 1.0
CZ A:TYR567 4.5 43.1 1.0
N A:ALA571 4.5 33.9 1.0
O A:HOH1042 4.6 49.9 1.0
CD A:GLN483 4.7 49.8 1.0
F14 A:KMS803 4.7 67.6 1.0
CD A:ARG486 4.7 43.2 1.0
C A:PRO570 4.8 29.8 1.0
C06 A:KMS803 5.0 38.1 1.0

Fluorine binding site 2 out of 6 in 6ngd

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

b:79.0
occ:1.00
 F13 A:KMS803 0.0 79.0 1.0
C13 A:KMS803 1.3 75.8 1.0
C14 A:KMS803 2.3 71.4 1.0
C12 A:KMS803 2.4 66.1 1.0
F14 A:KMS803 2.7 67.6 1.0
F12 A:KMS803 2.7 64.0 1.0
OH A:TYR567 2.9 50.2 1.0
CD A:ARG486 3.0 43.2 1.0
O A:HOH1050 3.2 43.3 1.0
NE A:ARG486 3.2 46.9 1.0
CZ A:ARG486 3.4 41.6 1.0
NH1 A:ARG486 3.5 33.2 1.0
C15 A:KMS803 3.6 65.3 1.0
C11 A:KMS803 3.6 57.4 1.0
OE1 A:GLN483 4.1 45.2 1.0
C16 A:KMS803 4.1 64.2 1.0
OH A:TYR593 4.2 36.2 1.0
CZ A:TYR567 4.3 43.1 1.0
NH2 A:ARG486 4.3 39.8 1.0
CD A:GLN483 4.3 49.8 1.0
CG A:GLN483 4.4 35.4 1.0
CG A:ARG486 4.5 38.7 1.0
OD1 A:ASP602 4.6 45.0 1.0
CZ2 A:TRP566 4.8 27.5 1.0
NH2 A:ARG608 4.8 33.2 1.0
C09 A:KMS803 4.9 40.0 1.0
C17 A:KMS803 4.9 52.2 1.0
CE2 A:TYR567 4.9 36.8 1.0
CB A:GLN483 4.9 34.1 1.0
O A:HOH940 5.0 31.1 1.0
O A:HOH1042 5.0 49.9 1.0
OD2 A:ASP602 5.0 44.8 1.0

Fluorine binding site 3 out of 6 in 6ngd

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

b:67.6
occ:1.00
 F14 A:KMS803 0.0 67.6 1.0
C14 A:KMS803 1.3 71.4 1.0
C13 A:KMS803 2.3 75.8 1.0
C15 A:KMS803 2.4 65.3 1.0
F13 A:KMS803 2.7 79.0 1.0
C17 A:KMS803 2.9 52.2 1.0
NH1 A:ARG486 2.9 33.2 1.0
C18 A:KMS803 3.1 55.0 1.0
CZ A:ARG486 3.4 41.6 1.0
C12 A:KMS803 3.6 66.1 1.0
C16 A:KMS803 3.6 64.2 1.0
NH2 A:ARG486 3.7 39.8 1.0
NH1 A:ARG608 4.1 34.6 1.0
NE A:ARG486 4.1 46.9 1.0
C11 A:KMS803 4.1 57.4 1.0
O A:HOH1050 4.2 43.3 1.0
OE1 A:GLN483 4.3 45.2 1.0
NH2 A:ARG608 4.4 33.2 1.0
OD1 A:ASP602 4.4 45.0 1.0
CZ A:ARG608 4.5 34.1 1.0
CD A:GLN483 4.5 49.8 1.0
O A:HOH1218 4.6 39.7 1.0
CD A:ARG486 4.6 43.2 1.0
C19 A:KMS803 4.6 53.9 1.0
F12 A:KMS803 4.7 64.0 1.0
NE2 A:GLN483 4.7 43.4 1.0
O A:HOH1042 4.8 49.9 1.0

Fluorine binding site 4 out of 6 in 6ngd

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

b:62.4
occ:1.00
 F12 B:KMS804 0.0 62.4 1.0
C12 B:KMS804 1.3 73.0 1.0
C11 B:KMS804 2.4 70.2 1.0
C13 B:KMS804 2.4 78.2 1.0
F13 B:KMS804 2.7 80.9 1.0
C09 B:KMS804 2.8 50.2 1.0
OH B:TYR593 3.3 36.7 1.0
O B:HOH1010 3.5 44.1 1.0
CG B:GLN483 3.6 43.1 1.0
C16 B:KMS804 3.6 73.0 1.0
C14 B:KMS804 3.6 77.5 1.0
CB B:PRO570 3.9 28.0 1.0
OH B:TYR567 4.0 41.4 1.0
CA B:PRO570 4.0 35.4 1.0
C15 B:KMS804 4.1 76.3 1.0
CZ B:TYR593 4.2 36.6 1.0
C08 B:KMS804 4.2 43.0 1.0
O B:HOH1033 4.2 35.8 1.0
CB B:GLN483 4.2 44.5 1.0
N B:ALA571 4.3 32.8 1.0
CE1 B:TYR593 4.4 37.1 1.0
CD B:GLN483 4.5 64.8 1.0
CE2 B:TYR567 4.5 39.9 1.0
C B:PRO570 4.6 37.3 1.0
F14 B:KMS804 4.7 73.0 1.0
CZ B:TYR567 4.7 46.0 1.0
C06 B:KMS804 4.8 39.8 1.0
CD B:ARG486 5.0 55.6 1.0
NE2 B:GLN483 5.0 65.4 1.0

Fluorine binding site 5 out of 6 in 6ngd

Go back to Fluorine Binding Sites List in 6ngd
Fluorine binding site 5 out of 6 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

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

b:80.9
occ:1.00
 F13 B:KMS804 0.0 80.9 1.0
C13 B:KMS804 1.3 78.2 1.0
C14 B:KMS804 2.4 77.5 1.0
C12 B:KMS804 2.4 73.0 1.0
F14 B:KMS804 2.7 73.0 1.0
F12 B:KMS804 2.7 62.4 1.0
OH B:TYR567 2.9 41.4 1.0
CD B:ARG486 3.1 55.6 1.0
O B:HOH1010 3.3 44.1 1.0
NE B:ARG486 3.4 52.9 1.0
C15 B:KMS804 3.6 76.3 1.0
C11 B:KMS804 3.6 70.2 1.0
CZ B:ARG486 3.7 58.1 1.0
NH1 B:ARG486 3.7 49.4 1.0
CG B:GLN483 4.1 43.1 1.0
OH B:TYR593 4.1 36.7 1.0
C16 B:KMS804 4.1 73.0 1.0
CD B:GLN483 4.1 64.8 1.0
OE1 B:GLN483 4.2 74.1 1.0
CZ B:TYR567 4.2 46.0 1.0
NH2 B:ARG486 4.5 59.3 1.0
CG B:ARG486 4.6 51.2 1.0
OD1 B:ASP602 4.6 49.0 1.0
CB B:GLN483 4.6 44.5 1.0
NE2 B:GLN483 4.8 65.4 1.0
CE2 B:TYR567 4.8 39.9 1.0
CZ2 B:TRP566 4.8 31.6 1.0
C09 B:KMS804 4.9 50.2 1.0
C17 B:KMS804 4.9 71.3 1.0
O B:ILE485 4.9 40.1 1.0
NH2 B:ARG608 5.0 42.6 1.0

Fluorine binding site 6 out of 6 in 6ngd

Go back to Fluorine Binding Sites List in 6ngd
Fluorine binding site 6 out of 6 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

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

b:73.0
occ:1.00
 F14 B:KMS804 0.0 73.0 1.0
C14 B:KMS804 1.3 77.5 1.0
C13 B:KMS804 2.4 78.2 1.0
C15 B:KMS804 2.4 76.3 1.0
F13 B:KMS804 2.7 80.9 1.0
C17 B:KMS804 2.9 71.3 1.0
C18 B:KMS804 3.1 73.6 1.0
NH1 B:ARG486 3.1 49.4 1.0
CZ B:ARG486 3.5 58.1 1.0
C12 B:KMS804 3.6 73.0 1.0
C16 B:KMS804 3.7 73.0 1.0
NH2 B:ARG486 3.9 59.3 1.0
NH1 B:ARG608 4.0 42.7 1.0
C11 B:KMS804 4.1 70.2 1.0
NE B:ARG486 4.2 52.9 1.0
OD1 B:ASP602 4.2 49.0 1.0
O B:HOH1010 4.3 44.1 1.0
OE1 B:GLN483 4.4 74.1 1.0
NE2 B:GLN483 4.4 65.4 1.0
NH2 B:ARG608 4.4 42.6 1.0
CD B:GLN483 4.4 64.8 1.0
CZ B:ARG608 4.5 46.9 1.0
C19 B:KMS804 4.6 67.3 1.0
CD B:ARG486 4.6 55.6 1.0
F12 B:KMS804 4.7 62.4 1.0
O B:HOH1126 4.8 40.3 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 22:36:39 2024

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