Fluorine in PDB 8fgs: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 8fgs 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) 38.75 / 1.84
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.52, 153.104, 108.745, 90, 90.7, 90
R / Rfree (%) 18.4 / 21.8

Other elements in 8fgs:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms
Zinc (Zn) 2 atoms
Gadolinium (Gd) 4 atoms
Iron (Fe) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine (pdb code 8fgs). 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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 8fgs:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 8fgs

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Fluorine binding site 1 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase 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:F503

b:127.5
occ:1.00
 F15 A:XVF503 0.0 127.5 1.0
C15 A:XVF503 1.3 117.7 1.0
C16 A:XVF503 2.4 109.6 1.0
C14 A:XVF503 2.4 112.8 1.0
SD A:MET339 2.6 56.2 1.0
F16 A:XVF503 2.8 112.2 1.0
CG1 A:VAL336 3.1 55.8 1.0
CG A:MET339 3.3 54.2 1.0
C13 A:XVF503 3.6 107.1 1.0
C11 A:XVF503 3.7 98.4 1.0
O2D A:HEM501 3.7 78.8 1.0
CG2 A:VAL336 3.8 49.7 1.0
CB A:VAL336 4.0 51.4 1.0
CGD A:HEM501 4.1 78.5 1.0
CBD A:HEM501 4.1 68.8 1.0
CE A:MET339 4.1 54.0 1.0
C12 A:XVF503 4.2 104.4 1.0
CZ A:PHE353 4.3 52.4 1.0
OD1 A:ASN338 4.5 65.6 1.0
CB A:MET339 4.6 62.8 1.0
CE1 A:TYR475 4.8 74.5 1.0
C17 A:XVF503 4.8 102.1 1.0
CAD A:HEM501 4.9 56.1 1.0
O1D A:HEM501 4.9 77.2 1.0
C09 A:XVF503 4.9 82.6 1.0
C18 A:XVF503 5.0 99.1 1.0

Fluorine binding site 2 out of 8 in 8fgs

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Fluorine binding site 2 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase 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:F503

b:112.2
occ:1.00
 F16 A:XVF503 0.0 112.2 1.0
C16 A:XVF503 1.3 109.6 1.0
C15 A:XVF503 2.4 117.7 1.0
C11 A:XVF503 2.4 98.4 1.0
F15 A:XVF503 2.8 127.5 1.0
C09 A:XVF503 2.9 82.6 1.0
CG2 A:VAL336 3.2 49.7 1.0
CBD A:HEM501 3.5 68.8 1.0
C3D A:HEM501 3.6 56.2 1.0
C14 A:XVF503 3.6 112.8 1.0
CE1 A:PHE353 3.7 55.2 1.0
C4D A:HEM501 3.7 51.9 1.0
C12 A:XVF503 3.7 104.4 1.0
CZ A:PHE353 3.7 52.4 1.0
C05 A:XVF503 3.7 70.3 1.0
C08 A:XVF503 3.7 75.9 1.0
C2D A:HEM501 3.8 52.4 1.0
CB A:VAL336 3.9 51.4 1.0
ND A:HEM501 3.9 45.0 1.0
C1D A:HEM501 4.0 51.6 1.0
CAD A:HEM501 4.1 56.1 1.0
CG1 A:VAL336 4.1 55.8 1.0
C06 A:XVF503 4.1 67.3 1.0
C13 A:XVF503 4.1 107.1 1.0
CHA A:HEM501 4.2 45.9 1.0
SD A:MET339 4.4 56.2 1.0
CGD A:HEM501 4.4 78.5 1.0
CMD A:HEM501 4.5 48.4 1.0
O2D A:HEM501 4.5 78.8 1.0
C04 A:XVF503 4.8 56.9 1.0
CHD A:HEM501 4.8 54.9 1.0
CD1 A:PHE353 5.0 49.4 1.0

Fluorine binding site 3 out of 8 in 8fgs

Go back to Fluorine Binding Sites List in 8fgs
Fluorine binding site 3 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase 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:F503

b:61.8
occ:1.00
 F15 B:XVF503 0.0 61.8 1.0
C15 B:XVF503 1.3 65.2 1.0
C16 B:XVF503 2.3 61.6 1.0
C14 B:XVF503 2.4 70.2 1.0
F16 B:XVF503 2.7 56.1 1.0
CBD B:HEM501 2.9 46.1 1.0
C3D B:HEM501 3.0 28.3 1.0
C2D B:HEM501 3.1 29.6 1.0
C4D B:HEM501 3.4 31.2 1.0
CAD B:HEM501 3.5 35.2 1.0
C1D B:HEM501 3.5 29.7 1.0
CZ B:PHE353 3.6 33.3 1.0
C13 B:XVF503 3.7 73.9 1.0
CE1 B:PHE353 3.7 28.6 1.0
C11 B:XVF503 3.7 54.5 1.0
CMD B:HEM501 3.7 23.3 1.0
ND B:HEM501 3.7 30.5 1.0
CG2 B:VAL336 3.7 33.2 1.0
SD B:MET339 3.8 33.6 1.0
CGD B:HEM501 4.0 72.0 1.0
O2D B:HEM501 4.1 77.6 1.0
CHA B:HEM501 4.1 25.6 1.0
C12 B:XVF503 4.2 57.3 1.0
CG1 B:VAL336 4.3 25.9 1.0
CB B:VAL336 4.3 32.8 1.0
CHD B:HEM501 4.4 31.5 1.0
C05 B:XVF503 4.8 38.1 1.0
CE2 B:PHE353 4.9 38.0 1.0
C09 B:XVF503 4.9 41.7 1.0
C17 B:XVF503 4.9 81.1 1.0

Fluorine binding site 4 out of 8 in 8fgs

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Fluorine binding site 4 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase 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:F503

b:56.1
occ:1.00
 F16 B:XVF503 0.0 56.1 1.0
C16 B:XVF503 1.3 61.6 1.0
C15 B:XVF503 2.4 65.2 1.0
C11 B:XVF503 2.4 54.5 1.0
F15 B:XVF503 2.7 61.8 1.0
C05 B:XVF503 2.7 38.1 1.0
C06 B:XVF503 2.8 40.6 1.0
C09 B:XVF503 2.9 41.7 1.0
C08 B:XVF503 3.1 34.5 1.0
C4D B:HEM501 3.2 31.2 1.0
CHA B:HEM501 3.2 25.6 1.0
ND B:HEM501 3.3 30.5 1.0
C04 B:XVF503 3.4 34.2 1.0
C1A B:HEM501 3.5 26.8 1.0
N01 B:XVF503 3.6 32.7 1.0
C14 B:XVF503 3.6 70.2 1.0
C12 B:XVF503 3.7 57.3 1.0
NA B:HEM501 3.9 31.2 1.0
CG2 B:VAL336 3.9 33.2 1.0
C3D B:HEM501 3.9 28.3 1.0
C1D B:HEM501 4.1 29.7 1.0
C03 B:XVF503 4.1 26.7 1.0
C13 B:XVF503 4.1 73.9 1.0
C02 B:XVF503 4.2 30.5 1.0
CBA B:HEM501 4.2 41.4 1.0
C07 B:XVF503 4.2 25.0 1.0
FE B:HEM501 4.2 27.4 1.0
C2A B:HEM501 4.3 34.3 1.0
C2D B:HEM501 4.4 29.6 1.0
CE1 B:PHE353 4.6 28.6 1.0
CBD B:HEM501 4.6 46.1 1.0
C4A B:HEM501 4.7 30.4 1.0
CAD B:HEM501 4.8 35.2 1.0
CAA B:HEM501 4.8 37.0 1.0
CHD B:HEM501 4.9 31.5 1.0
NC B:HEM501 4.9 23.9 1.0
C3A B:HEM501 4.9 31.3 1.0

Fluorine binding site 5 out of 8 in 8fgs

Go back to Fluorine Binding Sites List in 8fgs
Fluorine binding site 5 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase 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:F503

b:126.5
occ:1.00
 F15 C:XVF503 0.0 126.5 1.0
C15 C:XVF503 1.3 111.8 1.0
C16 C:XVF503 2.4 102.6 1.0
C14 C:XVF503 2.4 104.1 1.0
SD C:MET339 2.6 49.0 1.0
F16 C:XVF503 2.7 103.2 1.0
CBD C:HEM501 3.0 67.4 1.0
CG1 C:VAL336 3.4 47.0 1.0
C13 C:XVF503 3.6 99.6 1.0
CG C:MET339 3.7 42.8 1.0
O2D C:HEM501 3.7 85.2 1.0
C11 C:XVF503 3.7 91.8 1.0
CGD C:HEM501 3.7 84.5 1.0
CZ C:PHE353 3.9 44.3 1.0
CG2 C:VAL336 3.9 45.4 1.0
CB C:VAL336 4.1 52.1 1.0
CE C:MET339 4.1 45.7 1.0
C12 C:XVF503 4.2 97.3 1.0
CAD C:HEM501 4.3 50.1 1.0
C3D C:HEM501 4.3 40.8 1.0
CE1 C:PHE353 4.4 45.4 1.0
C2D C:HEM501 4.5 34.7 1.0
CMD C:HEM501 4.6 38.9 1.0
CE1 C:TYR475 4.8 61.7 1.0
O1D C:HEM501 4.8 96.2 1.0
C17 C:XVF503 4.9 95.6 1.0
CB C:MET339 4.9 46.2 1.0
O C:HOH731 4.9 61.3 1.0
CE2 C:PHE353 4.9 45.7 1.0
C09 C:XVF503 4.9 75.6 1.0
C4D C:HEM501 5.0 42.8 1.0

Fluorine binding site 6 out of 8 in 8fgs

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Fluorine binding site 6 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase 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:F503

b:103.2
occ:1.00
 F16 C:XVF503 0.0 103.2 1.0
C16 C:XVF503 1.3 102.6 1.0
C15 C:XVF503 2.4 111.8 1.0
C11 C:XVF503 2.5 91.8 1.0
F15 C:XVF503 2.7 126.5 1.0
C09 C:XVF503 2.9 75.6 1.0
C05 C:XVF503 3.2 66.4 1.0
CG2 C:VAL336 3.3 45.4 1.0
C08 C:XVF503 3.4 69.5 1.0
C4D C:HEM501 3.5 42.8 1.0
C06 C:XVF503 3.5 64.9 1.0
C14 C:XVF503 3.6 104.1 1.0
C12 C:XVF503 3.7 97.3 1.0
C3D C:HEM501 3.8 40.8 1.0
ND C:HEM501 3.8 37.7 1.0
CBD C:HEM501 3.8 67.4 1.0
CHA C:HEM501 3.8 35.1 1.0
CE1 C:PHE353 4.0 45.4 1.0
C2D C:HEM501 4.1 34.7 1.0
C1D C:HEM501 4.1 40.0 1.0
C13 C:XVF503 4.2 99.6 1.0
C04 C:XVF503 4.2 52.6 1.0
CB C:VAL336 4.2 52.1 1.0
CGD C:HEM501 4.3 84.5 1.0
CZ C:PHE353 4.3 44.3 1.0
CAD C:HEM501 4.4 50.1 1.0
C1A C:HEM501 4.5 38.1 1.0
CG1 C:VAL336 4.5 47.0 1.0
N01 C:XVF503 4.6 49.9 1.0
C07 C:XVF503 4.7 51.4 1.0
CBA C:HEM501 4.7 65.9 1.0
O1D C:HEM501 4.7 96.2 1.0
O2D C:HEM501 4.7 85.2 1.0
CHD C:HEM501 5.0 39.1 1.0
NA C:HEM501 5.0 37.4 1.0

Fluorine binding site 7 out of 8 in 8fgs

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Fluorine binding site 7 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase 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:F503

b:77.1
occ:1.00
 F15 D:XVF503 0.0 77.1 1.0
C15 D:XVF503 1.3 78.2 1.0
C16 D:XVF503 2.3 72.3 1.0
C14 D:XVF503 2.4 80.9 1.0
F16 D:XVF503 2.7 65.1 1.0
CBD D:HEM501 2.9 53.6 1.0
C3D D:HEM501 3.2 28.3 1.0
C2D D:HEM501 3.3 32.4 1.0
CZ D:PHE353 3.5 26.5 1.0
CAD D:HEM501 3.6 31.7 1.0
C4D D:HEM501 3.6 27.7 1.0
CG2 D:VAL336 3.6 32.9 1.0
SD D:MET339 3.7 32.0 1.0
C13 D:XVF503 3.7 79.1 1.0
C11 D:XVF503 3.7 58.9 1.0
CE1 D:PHE353 3.7 21.8 1.0
C1D D:HEM501 3.8 29.2 1.0
CMD D:HEM501 3.9 27.3 1.0
CGD D:HEM501 3.9 73.7 1.0
O2D D:HEM501 3.9 70.8 1.0
ND D:HEM501 4.0 27.4 1.0
CG1 D:VAL336 4.2 23.8 1.0
C12 D:XVF503 4.2 58.3 1.0
CB D:VAL336 4.2 28.3 1.0
CHA D:HEM501 4.2 29.2 1.0
CHD D:HEM501 4.7 27.1 1.0
CE2 D:PHE353 4.7 31.1 1.0
C05 D:XVF503 4.8 34.4 1.0
C09 D:XVF503 4.9 44.8 1.0
C17 D:XVF503 4.9 81.6 1.0
CE D:MET339 5.0 27.1 1.0
CG D:MET339 5.0 26.6 1.0

Fluorine binding site 8 out of 8 in 8fgs

Go back to Fluorine Binding Sites List in 8fgs
Fluorine binding site 8 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase 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:F503

b:65.1
occ:1.00
 F16 D:XVF503 0.0 65.1 1.0
C16 D:XVF503 1.3 72.3 1.0
C15 D:XVF503 2.3 78.2 1.0
C11 D:XVF503 2.5 58.9 1.0
F15 D:XVF503 2.7 77.1 1.0
C05 D:XVF503 2.7 34.4 1.0
C06 D:XVF503 2.9 36.9 1.0
C09 D:XVF503 2.9 44.8 1.0
C08 D:XVF503 3.1 37.4 1.0
C4D D:HEM501 3.3 27.7 1.0
CHA D:HEM501 3.3 29.2 1.0
ND D:HEM501 3.4 27.4 1.0
C04 D:XVF503 3.5 32.3 1.0
C1A D:HEM501 3.6 31.6 1.0
C14 D:XVF503 3.6 80.9 1.0
N01 D:XVF503 3.7 29.5 1.0
C12 D:XVF503 3.7 58.3 1.0
CG2 D:VAL336 3.8 32.9 1.0
C3D D:HEM501 3.9 28.3 1.0
NA D:HEM501 4.0 27.9 1.0
C1D D:HEM501 4.1 29.2 1.0
CBA D:HEM501 4.2 54.1 1.0
C13 D:XVF503 4.2 79.1 1.0
C03 D:XVF503 4.2 27.2 1.0
C07 D:XVF503 4.2 24.3 1.0
C02 D:XVF503 4.3 31.1 1.0
FE D:HEM501 4.3 26.0 1.0
C2D D:HEM501 4.4 32.4 1.0
C2A D:HEM501 4.4 34.6 1.0
CE1 D:PHE353 4.5 21.8 1.0
CBD D:HEM501 4.6 53.6 1.0
CAD D:HEM501 4.7 31.7 1.0
C4A D:HEM501 4.9 27.1 1.0
CHD D:HEM501 4.9 27.1 1.0
CAA D:HEM501 5.0 41.5 1.0
NC D:HEM501 5.0 24.3 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 18:57:38 2024

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