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

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-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-(2-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-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-(2-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 8fgk 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) 49.14 / 2.25
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 51.527, 117.768, 162.867, 90, 90.07, 90
R / Rfree (%) 19.9 / 26.5

Other elements in 8fgk:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-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-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine (pdb code 8fgk). 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-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 8fgk:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 8fgk

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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-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-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-(2-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:84.3
occ:1.00
 F15 A:XVF803 0.0 84.3 1.0
C15 A:XVF803 1.3 94.5 1.0
C16 A:XVF803 2.4 97.3 1.0
C14 A:XVF803 2.4 100.2 1.0
F16 A:XVF803 2.8 98.9 1.0
CG A:GLN483 3.2 61.3 1.0
OH A:TYR567 3.2 47.7 1.0
O A:HOH929 3.2 56.1 1.0
CD A:ARG486 3.4 62.4 1.0
CD A:GLN483 3.4 79.8 1.0
OE1 A:GLN483 3.5 88.8 1.0
C13 A:XVF803 3.7 100.7 1.0
C11 A:XVF803 3.7 95.6 1.0
CB A:GLN483 3.7 54.0 1.0
OH A:TYR593 3.8 40.2 1.0
NE A:ARG486 4.1 63.9 1.0
NH1 A:ARG486 4.2 50.2 1.0
C12 A:XVF803 4.2 101.5 1.0
NE2 A:GLN483 4.3 81.0 1.0
CZ A:TYR567 4.4 44.9 1.0
CZ A:ARG486 4.4 56.9 1.0
CE1 A:TYR567 4.6 42.6 1.0
CG A:ARG486 4.7 55.3 1.0
O A:ILE485 4.7 48.2 1.0
O A:HOH951 4.8 41.3 1.0
C17 A:XVF803 4.9 101.1 1.0
C09 A:XVF803 5.0 82.7 1.0
CZ A:TYR593 5.0 34.9 1.0

Fluorine binding site 2 out of 8 in 8fgk

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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-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-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-(2-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:98.9
occ:1.00
 F16 A:XVF803 0.0 98.9 1.0
C16 A:XVF803 1.3 97.3 1.0
C15 A:XVF803 2.4 94.5 1.0
C11 A:XVF803 2.4 95.6 1.0
F15 A:XVF803 2.8 84.3 1.0
C09 A:XVF803 2.9 82.7 1.0
CB A:PRO570 3.3 30.3 1.0
C08 A:XVF803 3.5 69.1 1.0
O A:HOH929 3.6 56.1 1.0
OH A:TYR593 3.6 40.2 1.0
C14 A:XVF803 3.7 100.2 1.0
C12 A:XVF803 3.7 101.5 1.0
C06 A:XVF803 3.8 58.1 1.0
CE2 A:TYR593 3.8 31.2 1.0
CA A:PRO570 3.9 32.4 1.0
CZ A:TYR593 4.0 34.9 1.0
N01 A:XVF803 4.1 46.7 1.0
C13 A:XVF803 4.2 100.7 1.0
CG A:GLN483 4.2 61.3 1.0
OE1 A:GLU597 4.4 43.8 1.0
N A:ALA571 4.5 33.8 1.0
C A:PRO570 4.5 31.0 1.0
C05 A:XVF803 4.6 50.0 1.0
CG A:PRO570 4.7 27.3 1.0
CD2 A:TYR593 4.8 36.8 1.0
CD A:GLN483 4.9 79.8 1.0
C02 A:XVF803 4.9 41.9 1.0

Fluorine binding site 3 out of 8 in 8fgk

Go back to Fluorine Binding Sites List in 8fgk
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-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-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-(2-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F802

b:83.2
occ:1.00
 F15 B:XVF802 0.0 83.2 1.0
C15 B:XVF802 1.4 90.0 1.0
C14 B:XVF802 2.4 97.1 1.0
C16 B:XVF802 2.4 88.8 1.0
F16 B:XVF802 2.8 89.2 1.0
OH B:TYR567 3.1 52.6 1.0
CG B:GLN483 3.2 63.6 1.0
OE1 B:GLN483 3.2 84.4 1.0
CD B:GLN483 3.4 74.0 1.0
OH B:TYR593 3.5 39.1 1.0
C13 B:XVF802 3.7 98.5 1.0
C11 B:XVF802 3.7 93.1 1.0
CB B:GLN483 3.7 51.3 1.0
CZ B:TYR567 4.1 44.0 1.0
C12 B:XVF802 4.2 100.6 1.0
CE1 B:TYR567 4.2 32.9 1.0
NE2 B:GLN483 4.4 66.7 1.0
O B:HOH951 4.4 36.7 1.0
CZ B:TYR593 4.6 41.2 1.0
NE B:ARG486 4.7 58.6 1.0
O B:ILE485 4.7 34.5 1.0
CZ B:ARG486 4.8 58.5 1.0
CD B:ARG486 4.9 60.2 1.0
C17 B:XVF802 4.9 94.3 1.0
CE2 B:TYR593 5.0 40.1 1.0

Fluorine binding site 4 out of 8 in 8fgk

Go back to Fluorine Binding Sites List in 8fgk
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-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-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-(2-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F802

b:89.2
occ:1.00
 F16 B:XVF802 0.0 89.2 1.0
C16 B:XVF802 1.3 88.8 1.0
C15 B:XVF802 2.4 90.0 1.0
C11 B:XVF802 2.4 93.1 1.0
F15 B:XVF802 2.8 83.2 1.0
C09 B:XVF802 3.0 86.5 1.0
C08 B:XVF802 3.2 72.5 1.0
C06 B:XVF802 3.3 55.5 1.0
CB B:PRO570 3.4 29.1 1.0
N01 B:XVF802 3.4 42.7 1.0
C14 B:XVF802 3.7 97.1 1.0
C12 B:XVF802 3.7 100.6 1.0
CA B:PRO570 3.9 35.3 1.0
OH B:TYR593 4.0 39.1 1.0
C05 B:XVF802 4.1 45.2 1.0
CE2 B:TYR593 4.1 40.1 1.0
C13 B:XVF802 4.2 98.5 1.0
C02 B:XVF802 4.3 35.6 1.0
C B:PRO570 4.3 37.1 1.0
N B:ALA571 4.3 41.6 1.0
CZ B:TYR593 4.3 41.2 1.0
CG B:GLN483 4.3 63.6 1.0
OE1 B:GLU597 4.5 42.3 1.0
CG2 B:VAL572 4.5 29.9 1.0
CG B:PRO570 4.8 29.2 1.0
C04 B:XVF802 4.8 40.2 1.0
C03 B:XVF802 4.9 32.6 1.0
CD B:GLN483 4.9 74.0 1.0
N02 B:XVF802 4.9 36.6 1.0
CD2 B:TYR593 5.0 35.8 1.0

Fluorine binding site 5 out of 8 in 8fgk

Go back to Fluorine Binding Sites List in 8fgk
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-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-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-(2-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F802

b:87.1
occ:1.00
 F15 C:XVF802 0.0 87.1 1.0
C15 C:XVF802 1.4 89.0 1.0
C14 C:XVF802 2.4 96.8 1.0
C16 C:XVF802 2.4 83.3 1.0
F16 C:XVF802 2.8 76.3 1.0
OH C:TYR567 3.1 53.0 1.0
CG C:GLN483 3.1 47.7 1.0
CD C:GLN483 3.4 65.7 1.0
OH C:TYR593 3.6 45.0 1.0
C13 C:XVF802 3.7 96.7 1.0
OE1 C:GLN483 3.7 75.3 1.0
CB C:GLN483 3.7 34.0 1.0
C11 C:XVF802 3.7 90.0 1.0
NE2 C:GLN483 4.1 64.5 1.0
CZ C:TYR567 4.1 37.3 1.0
C12 C:XVF802 4.2 97.3 1.0
NE C:ARG486 4.2 70.2 1.0
CE1 C:TYR567 4.3 32.8 1.0
CZ C:ARG486 4.4 59.6 1.0
NH2 C:ARG486 4.4 68.0 1.0
O C:HOH968 4.5 44.7 1.0
O C:ILE485 4.7 35.3 1.0
CZ C:TYR593 4.7 44.1 1.0
CD C:ARG486 4.8 62.8 1.0
CG C:ARG486 4.9 55.2 1.0
C17 C:XVF802 4.9 90.5 1.0
NH1 C:ARG486 5.0 46.9 1.0

Fluorine binding site 6 out of 8 in 8fgk

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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-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-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-(2-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F802

b:76.3
occ:1.00
 F16 C:XVF802 0.0 76.3 1.0
C16 C:XVF802 1.3 83.3 1.0
C15 C:XVF802 2.4 89.0 1.0
C11 C:XVF802 2.4 90.0 1.0
F15 C:XVF802 2.8 87.1 1.0
C09 C:XVF802 2.9 78.3 1.0
C08 C:XVF802 3.3 63.8 1.0
CB C:PRO570 3.4 29.3 1.0
C06 C:XVF802 3.5 51.0 1.0
C14 C:XVF802 3.7 96.8 1.0
C12 C:XVF802 3.7 97.3 1.0
N01 C:XVF802 3.8 37.8 1.0
OH C:TYR593 3.8 45.0 1.0
CA C:PRO570 3.8 29.4 1.0
CE2 C:TYR593 3.9 41.1 1.0
CZ C:TYR593 4.1 44.1 1.0
C13 C:XVF802 4.1 96.7 1.0
C05 C:XVF802 4.2 45.5 1.0
N C:ALA571 4.3 32.2 1.0
CG C:GLN483 4.3 47.7 1.0
C C:PRO570 4.3 25.7 1.0
OE1 C:GLU597 4.5 36.5 1.0
C02 C:XVF802 4.6 37.5 1.0
CG2 C:VAL572 4.7 27.2 1.0
CD2 C:TYR593 4.8 34.1 1.0
CG C:PRO570 4.8 34.1 1.0
CD C:GLN483 5.0 65.7 1.0

Fluorine binding site 7 out of 8 in 8fgk

Go back to Fluorine Binding Sites List in 8fgk
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-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-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-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F804

b:83.4
occ:1.00
 F15 D:XVF804 0.0 83.4 1.0
C15 D:XVF804 1.3 89.3 1.0
C14 D:XVF804 2.4 93.1 1.0
C16 D:XVF804 2.4 93.2 1.0
F16 D:XVF804 2.8 96.6 1.0
OH D:TYR567 3.1 44.1 1.0
CG D:GLN483 3.1 57.9 1.0
CB D:GLN483 3.6 51.8 1.0
C13 D:XVF804 3.6 93.2 1.0
CD D:GLN483 3.7 77.3 1.0
OH D:TYR593 3.7 40.9 1.0
C11 D:XVF804 3.7 93.1 1.0
OE1 D:GLN483 3.9 78.7 1.0
C12 D:XVF804 4.2 96.0 1.0
CZ D:TYR567 4.2 49.0 1.0
CD D:ARG486 4.3 58.5 1.0
CG D:ARG486 4.3 58.5 1.0
CE1 D:TYR567 4.4 46.5 1.0
NE D:ARG486 4.4 65.0 1.0
NE2 D:GLN483 4.5 84.4 1.0
O D:ILE485 4.6 45.8 1.0
O D:HOH925 4.7 39.2 1.0
CZ D:TYR593 4.8 38.1 1.0
C17 D:XVF804 4.9 90.7 1.0
CZ D:ARG486 4.9 54.1 1.0

Fluorine binding site 8 out of 8 in 8fgk

Go back to Fluorine Binding Sites List in 8fgk
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-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-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-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F804

b:96.6
occ:1.00
 F16 D:XVF804 0.0 96.6 1.0
C16 D:XVF804 1.3 93.2 1.0
C15 D:XVF804 2.4 89.3 1.0
C11 D:XVF804 2.4 93.1 1.0
F15 D:XVF804 2.8 83.4 1.0
C09 D:XVF804 2.9 82.3 1.0
CB D:PRO570 3.2 27.8 1.0
C08 D:XVF804 3.4 65.7 1.0
C06 D:XVF804 3.5 59.3 1.0
C14 D:XVF804 3.6 93.1 1.0
C12 D:XVF804 3.7 96.0 1.0
N01 D:XVF804 3.7 47.6 1.0
CA D:PRO570 3.8 30.1 1.0
OH D:TYR593 3.9 40.9 1.0
CE2 D:TYR593 3.9 35.9 1.0
C13 D:XVF804 4.1 93.2 1.0
CG D:GLN483 4.2 57.9 1.0
O D:HOH998 4.2 69.5 1.0
CZ D:TYR593 4.2 38.1 1.0
C05 D:XVF804 4.3 52.2 1.0
C D:PRO570 4.3 36.7 1.0
N D:ALA571 4.4 33.0 1.0
OE1 D:GLU597 4.5 39.7 1.0
C02 D:XVF804 4.5 39.0 1.0
CG D:PRO570 4.6 28.1 1.0
CG2 D:VAL572 4.7 36.1 1.0
CD2 D:TYR593 4.9 36.6 1.0
CD D:GLN483 4.9 77.3 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 18:50:15 2024

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