Fluorine in PDB 8fgh: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-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-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine, PDB code: 8fgh 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) 61.20 / 2.17
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 52.019, 122.354, 164.82, 90, 90, 90
R / Rfree (%) 20.6 / 26.4

Other elements in 8fgh:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Iron (Fe) 4 atoms

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-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine (pdb code 8fgh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 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-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine, PDB code: 8fgh:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 8fgh

Go back to Fluorine Binding Sites List in 8fgh
Fluorine binding site 1 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-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-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:88.8
occ:1.00
 F12 A:XW5803 0.0 88.8 1.0
C12 A:XW5803 1.4 93.3 1.0
C13 A:XW5803 2.3 96.6 1.0
C11 A:XW5803 2.4 86.0 1.0
F13 A:XW5803 2.7 97.9 1.0
C10 A:XW5803 2.9 67.3 1.0
OH A:TYR593 3.0 36.0 1.0
CG A:GLN483 3.6 58.7 1.0
CB A:PRO570 3.6 27.1 1.0
C14 A:XW5803 3.6 93.3 1.0
C16 A:XW5803 3.7 92.0 1.0
CA A:PRO570 3.8 34.1 1.0
CZ A:TYR593 3.8 38.9 1.0
OH A:TYR567 3.9 44.0 1.0
CE2 A:TYR593 4.1 27.9 1.0
C15 A:XW5803 4.1 91.6 1.0
C09 A:XW5803 4.3 54.8 1.0
CD A:GLN483 4.4 70.3 1.0
N A:ALA571 4.4 40.5 1.0
C A:PRO570 4.4 38.5 1.0
CB A:GLN483 4.4 46.9 1.0
CE1 A:TYR567 4.4 42.9 1.0
O A:HOH912 4.5 45.8 1.0
CZ A:TYR567 4.7 48.5 1.0
C06 A:XW5803 4.8 46.0 1.0
CE1 A:TYR593 4.9 41.8 1.0
OE1 A:GLN483 4.9 66.0 1.0
NE2 A:GLN483 5.0 74.1 1.0

Fluorine binding site 2 out of 8 in 8fgh

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Fluorine binding site 2 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-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-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:97.9
occ:1.00
 F13 A:XW5803 0.0 97.9 1.0
C13 A:XW5803 1.3 96.6 1.0
C12 A:XW5803 2.3 93.3 1.0
C14 A:XW5803 2.4 93.3 1.0
F12 A:XW5803 2.7 88.8 1.0
OH A:TYR567 3.0 44.0 1.0
CD A:ARG486 3.1 58.1 1.0
CG A:GLN483 3.2 58.7 1.0
OE1 A:GLN483 3.3 66.0 1.0
CD A:GLN483 3.4 70.3 1.0
NH1 A:ARG486 3.5 58.9 1.0
NE A:ARG486 3.6 56.2 1.0
C11 A:XW5803 3.6 86.0 1.0
C15 A:XW5803 3.7 91.6 1.0
CB A:GLN483 3.7 46.9 1.0
CZ A:ARG486 3.8 61.6 1.0
C16 A:XW5803 4.1 92.0 1.0
OH A:TYR593 4.2 36.0 1.0
CZ A:TYR567 4.3 48.5 1.0
CG A:ARG486 4.4 51.7 1.0
NE2 A:GLN483 4.5 74.1 1.0
O A:ILE485 4.6 42.1 1.0
NH2 A:ARG486 4.8 58.7 1.0
CE1 A:TYR567 4.8 42.9 1.0
C10 A:XW5803 4.9 67.3 1.0
C17 A:XW5803 4.9 90.2 1.0

Fluorine binding site 3 out of 8 in 8fgh

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Fluorine binding site 3 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-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-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F802

b:94.9
occ:1.00
 F12 B:XW5802 0.0 94.9 1.0
C12 B:XW5802 1.3 91.4 1.0
C13 B:XW5802 2.3 90.9 1.0
C11 B:XW5802 2.4 85.0 1.0
F13 B:XW5802 2.7 88.1 1.0
C10 B:XW5802 2.8 72.9 1.0
CB B:PRO570 3.5 31.2 1.0
CG B:GLN483 3.5 67.0 1.0
CA B:PRO570 3.5 35.1 1.0
OH B:TYR593 3.6 33.2 1.0
C14 B:XW5802 3.6 93.1 1.0
C16 B:XW5802 3.6 87.8 1.0
N B:ALA571 3.8 31.1 1.0
C B:PRO570 4.0 34.5 1.0
C15 B:XW5802 4.1 90.8 1.0
O B:HOH997 4.1 33.4 1.0
CZ B:TYR593 4.2 41.0 1.0
CB B:GLN483 4.2 50.3 1.0
C09 B:XW5802 4.2 64.8 1.0
O B:HOH943 4.2 34.1 1.0
OH B:TYR567 4.4 58.7 1.0
CE2 B:TYR593 4.5 29.2 1.0
CD B:GLN483 4.5 78.4 1.0
CE1 B:TYR567 4.7 34.1 1.0
C06 B:XW5802 4.7 52.2 1.0
N B:PRO570 4.9 37.3 1.0
C B:ALA571 5.0 33.4 1.0
NE2 B:GLN483 5.0 78.1 1.0
CG B:PRO570 5.0 31.3 1.0
O B:HOH1034 5.0 52.9 1.0
CE1 B:TYR593 5.0 34.2 1.0

Fluorine binding site 4 out of 8 in 8fgh

Go back to Fluorine Binding Sites List in 8fgh
Fluorine binding site 4 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-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-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F802

b:88.1
occ:1.00
 F13 B:XW5802 0.0 88.1 1.0
C13 B:XW5802 1.3 90.9 1.0
C12 B:XW5802 2.3 91.4 1.0
C14 B:XW5802 2.4 93.1 1.0
F12 B:XW5802 2.7 94.9 1.0
OH B:TYR567 2.8 58.7 1.0
O B:HOH919 3.3 49.8 1.0
O B:HOH943 3.3 34.1 1.0
C11 B:XW5802 3.6 85.0 1.0
OH B:TYR593 3.6 33.2 1.0
C15 B:XW5802 3.7 90.8 1.0
CD B:ARG486 3.7 50.8 1.0
CG B:GLN483 3.7 67.0 1.0
NE B:ARG486 3.7 53.9 1.0
CG B:ARG486 3.8 41.1 1.0
CZ B:TYR567 4.0 47.0 1.0
CD B:GLN483 4.1 78.4 1.0
C16 B:XW5802 4.1 87.8 1.0
CB B:GLN483 4.2 50.3 1.0
CZ B:ARG486 4.2 66.2 1.0
OE1 B:GLN483 4.2 78.9 1.0
CE1 B:TYR567 4.5 34.1 1.0
O B:ILE485 4.6 40.8 1.0
NH1 B:ARG486 4.7 66.1 1.0
C10 B:XW5802 4.8 72.9 1.0
CZ B:TYR593 4.8 41.0 1.0
NH2 B:ARG486 4.8 70.7 1.0
C17 B:XW5802 4.9 90.6 1.0
NE2 B:GLN483 4.9 78.1 1.0

Fluorine binding site 5 out of 8 in 8fgh

Go back to Fluorine Binding Sites List in 8fgh
Fluorine binding site 5 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-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-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F803

b:90.8
occ:1.00
 F12 C:XW5803 0.0 90.8 1.0
C12 C:XW5803 1.3 84.7 1.0
C11 C:XW5803 2.4 77.3 1.0
C13 C:XW5803 2.4 84.8 1.0
C10 C:XW5803 2.6 68.0 1.0
F13 C:XW5803 2.7 87.4 1.0
CB C:PRO570 3.3 34.0 1.0
OH C:TYR593 3.3 33.4 1.0
CA C:PRO570 3.5 37.6 1.0
C14 C:XW5803 3.6 82.1 1.0
C16 C:XW5803 3.6 78.6 1.0
O C:HOH947 3.9 29.4 1.0
CZ C:TYR593 3.9 38.5 1.0
CG C:GLN483 3.9 57.9 1.0
N C:ALA571 4.0 32.2 1.0
C C:PRO570 4.1 31.6 1.0
C09 C:XW5803 4.1 61.3 1.0
CE2 C:TYR593 4.1 34.0 1.0
C15 C:XW5803 4.1 78.6 1.0
O C:HOH936 4.3 43.5 1.0
OH C:TYR567 4.5 48.7 1.0
C06 C:XW5803 4.5 50.0 1.0
CB C:GLN483 4.7 43.2 1.0
CE1 C:TYR567 4.7 38.1 1.0
O C:HOH964 4.7 44.2 1.0
N C:PRO570 4.8 38.9 1.0
CG C:PRO570 4.8 36.6 1.0
N01 C:XW5803 4.8 40.1 1.0
CE1 C:TYR593 4.8 34.2 1.0
CD C:GLN483 4.9 75.5 1.0

Fluorine binding site 6 out of 8 in 8fgh

Go back to Fluorine Binding Sites List in 8fgh
Fluorine binding site 6 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-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-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F803

b:87.4
occ:1.00
 F13 C:XW5803 0.0 87.4 1.0
C13 C:XW5803 1.3 84.8 1.0
C12 C:XW5803 2.3 84.7 1.0
C14 C:XW5803 2.4 82.1 1.0
F12 C:XW5803 2.7 90.8 1.0
OH C:TYR567 2.8 48.7 1.0
CD C:ARG486 3.1 47.4 1.0
CG C:GLN483 3.4 57.9 1.0
C11 C:XW5803 3.6 77.3 1.0
O C:HOH947 3.6 29.4 1.0
C15 C:XW5803 3.7 78.6 1.0
OH C:TYR593 3.8 33.4 1.0
OE1 C:GLN483 3.8 74.0 1.0
CD C:GLN483 3.8 75.5 1.0
NE C:ARG486 3.8 51.8 1.0
CB C:GLN483 3.9 43.2 1.0
CZ C:TYR567 3.9 47.7 1.0
NH1 C:ARG486 4.0 53.8 1.0
C16 C:XW5803 4.1 78.6 1.0
CZ C:ARG486 4.2 55.2 1.0
CE1 C:TYR567 4.3 38.1 1.0
O C:ILE485 4.3 32.9 1.0
CG C:ARG486 4.3 48.2 1.0
O C:HOH936 4.7 43.5 1.0
C10 C:XW5803 4.7 68.0 1.0
NE2 C:GLN483 4.8 80.7 1.0
C17 C:XW5803 4.9 81.1 1.0
CZ C:TYR593 5.0 38.5 1.0

Fluorine binding site 7 out of 8 in 8fgh

Go back to Fluorine Binding Sites List in 8fgh
Fluorine binding site 7 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F804

b:91.6
occ:1.00
 F12 D:XW5804 0.0 91.6 1.0
C12 D:XW5804 1.3 92.0 1.0
C13 D:XW5804 2.3 97.0 1.0
C11 D:XW5804 2.4 82.1 1.0
F13 D:XW5804 2.7 101.5 1.0
C10 D:XW5804 2.8 58.1 1.0
OH D:TYR593 3.1 31.6 1.0
CB D:PRO570 3.6 26.0 1.0
O D:HOH964 3.6 39.2 1.0
C14 D:XW5804 3.6 95.4 1.0
C16 D:XW5804 3.6 90.9 1.0
CG D:GLN483 3.7 59.9 1.0
CZ D:TYR593 3.8 37.4 1.0
CA D:PRO570 3.8 38.7 1.0
OH D:TYR567 4.0 51.2 1.0
CE2 D:TYR593 4.0 33.8 1.0
C09 D:XW5804 4.1 46.3 1.0
C15 D:XW5804 4.1 93.8 1.0
N D:ALA571 4.4 35.0 1.0
O D:HOH946 4.4 38.2 1.0
C D:PRO570 4.5 37.3 1.0
CD D:GLN483 4.5 71.6 1.0
CE1 D:TYR567 4.6 47.3 1.0
O D:HOH945 4.6 63.2 1.0
CB D:GLN483 4.6 54.9 1.0
C06 D:XW5804 4.7 42.2 1.0
CZ D:TYR567 4.8 49.0 1.0
CE1 D:TYR593 4.8 38.7 1.0
NE2 D:GLN483 4.9 69.1 1.0
N01 D:XW5804 5.0 44.2 1.0

Fluorine binding site 8 out of 8 in 8fgh

Go back to Fluorine Binding Sites List in 8fgh
Fluorine binding site 8 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F804

b:101.5
occ:1.00
 F13 D:XW5804 0.0 101.5 1.0
C13 D:XW5804 1.3 97.0 1.0
C12 D:XW5804 2.3 92.0 1.0
C14 D:XW5804 2.4 95.4 1.0
O D:HOH945 2.5 63.2 1.0
F12 D:XW5804 2.7 91.6 1.0
OH D:TYR567 2.9 51.2 1.0
CG D:GLN483 3.2 59.9 1.0
CD D:GLN483 3.4 71.6 1.0
OE1 D:GLN483 3.4 72.1 1.0
O D:HOH964 3.5 39.2 1.0
C11 D:XW5804 3.6 82.1 1.0
C15 D:XW5804 3.6 93.8 1.0
CB D:GLN483 3.7 54.9 1.0
CD D:ARG486 3.8 52.0 1.0
NE D:ARG486 3.9 55.0 1.0
CZ D:ARG486 4.1 52.5 1.0
OH D:TYR593 4.1 31.6 1.0
C16 D:XW5804 4.1 90.9 1.0
CG D:ARG486 4.2 49.2 1.0
CZ D:TYR567 4.2 49.0 1.0
NH1 D:ARG486 4.2 45.4 1.0
NE2 D:GLN483 4.2 69.1 1.0
O D:ILE485 4.6 39.0 1.0
NH2 D:ARG486 4.7 62.1 1.0
CE1 D:TYR567 4.7 47.3 1.0
O D:HOH946 4.8 38.2 1.0
C10 D:XW5804 4.9 58.1 1.0
C17 D:XW5804 4.9 94.0 1.0

Reference:

D.Vasu, H.T.Do, H.Li, C.D.Hardy, A.Awasthi, T.L.Poulos, R.B.Silverman. Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem. V. 66 9934 2023.
ISSN: ISSN 0022-2623
PubMed: 37433128
DOI: 10.1021/ACS.JMEDCHEM.3C00782
Page generated: Fri Aug 2 18:48:57 2024

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