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

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine, PDB code: 8fgu 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) 38.95 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.869, 153.859, 108.933, 90, 90.65, 90
R / Rfree (%) 20.3 / 25.2

Other elements in 8fgu:

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

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

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Fluorine atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine (pdb code 8fgu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 16 binding sites of Fluorine where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine, PDB code: 8fgu:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 16 in 8fgu

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Fluorine binding site 1 out of 16 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-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 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:67.5
occ:1.00
 F08 A:XVA503 0.0 67.5 1.0
C07 A:XVA503 1.4 71.7 1.0
F09 A:XVA503 2.2 77.1 1.0
C04 A:XVA503 2.3 61.2 1.0
C05 A:XVA503 2.8 62.1 1.0
CD1 A:PHE353 3.2 52.9 1.0
O A:PHE353 3.3 56.5 1.0
C03 A:XVA503 3.4 53.5 1.0
CE1 A:PHE353 3.4 55.6 1.0
O A:PRO334 3.5 61.2 1.0
CA A:SER354 3.7 46.7 1.0
CG2 A:VAL336 3.8 49.0 1.0
C A:PHE353 3.9 60.4 1.0
N A:VAL336 3.9 61.1 1.0
N A:SER354 4.0 53.7 1.0
N A:GLY355 4.1 54.4 1.0
C06 A:XVA503 4.1 58.9 1.0
C A:PRO334 4.1 55.2 1.0
C A:SER354 4.2 51.2 1.0
CB A:VAL336 4.2 56.8 1.0
CA A:ALA335 4.4 56.9 1.0
CG A:PHE353 4.4 58.3 1.0
N A:ALA335 4.5 51.8 1.0
C1C A:HEM501 4.5 52.7 1.0
C02 A:XVA503 4.5 53.7 1.0
NC A:HEM501 4.6 57.2 1.0
C A:ALA335 4.7 59.9 1.0
C2C A:HEM501 4.7 59.2 1.0
CZ A:PHE353 4.7 44.1 1.0
C4C A:HEM501 4.7 65.2 1.0
CA A:VAL336 4.7 60.9 1.0
C3C A:HEM501 4.7 60.4 1.0
N01 A:XVA503 4.8 49.5 1.0
CB A:SER354 4.8 52.2 1.0
CB A:PRO334 4.9 43.1 1.0
CB A:PHE353 5.0 50.7 1.0
CHC A:HEM501 5.0 52.0 1.0

Fluorine binding site 2 out of 16 in 8fgu

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Fluorine binding site 2 out of 16 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-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 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:77.1
occ:1.00
 F09 A:XVA503 0.0 77.1 1.0
C07 A:XVA503 1.4 71.7 1.0
F08 A:XVA503 2.2 67.5 1.0
C04 A:XVA503 2.3 61.2 1.0
N A:GLY355 2.7 54.4 1.0
C03 A:XVA503 2.7 53.5 1.0
CHC A:HEM501 3.1 52.0 1.0
C1C A:HEM501 3.1 52.7 1.0
C A:SER354 3.2 51.2 1.0
CA A:GLY355 3.3 52.3 1.0
C2C A:HEM501 3.5 59.2 1.0
CA A:SER354 3.6 46.7 1.0
C05 A:XVA503 3.6 62.1 1.0
C4B A:HEM501 3.6 54.2 1.0
NC A:HEM501 3.7 57.2 1.0
CMC A:HEM501 3.9 42.0 1.0
O A:SER354 3.9 55.1 1.0
O A:PRO334 4.0 61.2 1.0
NB A:HEM501 4.1 55.6 1.0
C02 A:XVA503 4.1 53.7 1.0
C3C A:HEM501 4.2 60.4 1.0
N A:SER354 4.2 53.7 1.0
C A:GLY355 4.2 48.7 1.0
C4C A:HEM501 4.3 65.2 1.0
CD1 A:PHE353 4.4 52.9 1.0
N A:TRP356 4.5 47.4 1.0
C3B A:HEM501 4.6 53.4 1.0
O A:PHE353 4.7 56.5 1.0
FE A:HEM501 4.7 47.8 1.0
C A:PHE353 4.7 60.4 1.0
C06 A:XVA503 4.7 58.9 1.0
CG A:PRO334 4.8 44.2 1.0
CE1 A:PHE353 4.8 55.6 1.0
N01 A:XVA503 4.9 49.5 1.0
CB A:SER354 4.9 52.2 1.0
N02 A:XVA503 4.9 48.8 1.0
C A:PRO334 5.0 55.2 1.0

Fluorine binding site 3 out of 16 in 8fgu

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Fluorine binding site 3 out of 16 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-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 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:85.8
occ:1.00
 F12 A:XVA503 0.0 85.8 1.0
C12 A:XVA503 1.3 86.9 1.0
C13 A:XVA503 2.4 85.4 1.0
C11 A:XVA503 2.4 82.5 1.0
F13 A:XVA503 2.7 83.6 1.0
C22 A:XVA503 2.9 78.5 1.0
C21 A:XVA503 3.0 67.0 1.0
O2D A:HEM501 3.3 88.7 1.0
CG2 A:VAL336 3.4 49.0 1.0
CBD A:HEM501 3.4 79.6 1.0
CGD A:HEM501 3.6 87.3 1.0
C14 A:XVA503 3.6 85.8 1.0
C16 A:XVA503 3.6 84.8 1.0
O2A A:HEM501 4.0 88.9 1.0
C15 A:XVA503 4.1 85.7 1.0
C06 A:XVA503 4.2 58.9 1.0
C05 A:XVA503 4.4 62.1 1.0
O1D A:HEM501 4.5 94.1 1.0
CG1 A:VAL336 4.6 54.5 1.0
CB A:VAL336 4.6 56.8 1.0
CGA A:HEM501 4.7 89.5 1.0
CBA A:HEM501 4.7 84.0 1.0
CAD A:HEM501 4.7 70.6 1.0
C3D A:HEM501 4.8 64.7 1.0
CHA A:HEM501 4.9 62.9 1.0
C4D A:HEM501 4.9 63.8 1.0

Fluorine binding site 4 out of 16 in 8fgu

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Fluorine binding site 4 out of 16 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-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 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:83.6
occ:1.00
 F13 A:XVA503 0.0 83.6 1.0
C13 A:XVA503 1.3 85.4 1.0
C12 A:XVA503 2.4 86.9 1.0
C14 A:XVA503 2.4 85.8 1.0
O2D A:HEM501 2.5 88.7 1.0
F12 A:XVA503 2.7 85.8 1.0
CGD A:HEM501 3.6 87.3 1.0
C11 A:XVA503 3.6 82.5 1.0
C15 A:XVA503 3.6 85.7 1.0
O2A A:HEM501 3.8 88.9 1.0
C16 A:XVA503 4.1 84.8 1.0
CBD A:HEM501 4.3 79.6 1.0
O1D A:HEM501 4.4 94.1 1.0
CE1 A:TYR475 4.7 70.7 1.0
OH A:TYR475 4.8 73.8 1.0
C22 A:XVA503 4.9 78.5 1.0
C23 A:XVA503 4.9 82.9 1.0
CGA A:HEM501 4.9 89.5 1.0

Fluorine binding site 5 out of 16 in 8fgu

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Fluorine binding site 5 out of 16 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-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 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:53.0
occ:1.00
 F08 B:XVA503 0.0 53.0 1.0
C07 B:XVA503 1.4 50.0 1.0
F09 B:XVA503 2.2 62.7 1.0
C04 B:XVA503 2.3 43.6 1.0
C05 B:XVA503 2.8 39.0 1.0
O B:PHE353 3.3 34.4 1.0
CD1 B:PHE353 3.4 43.5 1.0
CE1 B:PHE353 3.4 36.6 1.0
O B:PRO334 3.4 33.6 1.0
C03 B:XVA503 3.5 30.0 1.0
CG2 B:VAL336 3.6 37.3 1.0
N B:VAL336 3.8 25.7 1.0
CA B:SER354 3.8 22.8 1.0
C B:PHE353 4.0 31.1 1.0
C06 B:XVA503 4.1 47.5 1.0
C B:PRO334 4.1 28.1 1.0
CB B:VAL336 4.1 29.0 1.0
N B:SER354 4.2 28.9 1.0
N B:GLY355 4.2 37.5 1.0
C B:SER354 4.3 29.9 1.0
CA B:ALA335 4.4 26.7 1.0
N B:ALA335 4.4 31.0 1.0
C B:ALA335 4.6 27.9 1.0
C1C B:HEM501 4.6 31.4 1.0
NC B:HEM501 4.6 30.9 1.0
CA B:VAL336 4.6 18.8 1.0
C02 B:XVA503 4.6 35.6 1.0
CG B:PHE353 4.6 36.2 1.0
CZ B:PHE353 4.7 32.3 1.0
C4C B:HEM501 4.7 32.7 1.0
C2C B:HEM501 4.7 41.5 1.0
C3C B:HEM501 4.8 39.8 1.0
N01 B:XVA503 4.8 36.6 1.0
CB B:PRO334 4.8 24.5 1.0

Fluorine binding site 6 out of 16 in 8fgu

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Fluorine binding site 6 out of 16 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-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 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:62.7
occ:1.00
 F09 B:XVA503 0.0 62.7 1.0
C07 B:XVA503 1.4 50.0 1.0
F08 B:XVA503 2.2 53.0 1.0
C04 B:XVA503 2.4 43.6 1.0
N B:GLY355 2.5 37.5 1.0
C03 B:XVA503 2.7 30.0 1.0
C B:SER354 3.0 29.9 1.0
CA B:GLY355 3.1 34.8 1.0
CHC B:HEM501 3.4 33.0 1.0
CA B:SER354 3.4 22.8 1.0
C1C B:HEM501 3.4 31.4 1.0
O B:PRO334 3.5 33.6 1.0
C05 B:XVA503 3.6 39.0 1.0
C2C B:HEM501 3.7 41.5 1.0
O B:SER354 3.8 28.9 1.0
C4B B:HEM501 3.9 34.1 1.0
NC B:HEM501 4.0 30.9 1.0
CMC B:HEM501 4.0 32.2 1.0
C B:GLY355 4.1 36.0 1.0
N B:SER354 4.1 28.9 1.0
C02 B:XVA503 4.1 35.6 1.0
O B:PHE353 4.4 34.4 1.0
NB B:HEM501 4.4 33.6 1.0
C3C B:HEM501 4.4 39.8 1.0
CG B:PRO334 4.4 27.2 1.0
N B:TRP356 4.5 32.3 1.0
CD1 B:PHE353 4.5 43.5 1.0
C B:PRO334 4.5 28.1 1.0
C B:PHE353 4.6 31.1 1.0
C4C B:HEM501 4.6 32.7 1.0
CB B:SER354 4.7 27.9 1.0
C3B B:HEM501 4.7 29.0 1.0
C06 B:XVA503 4.7 47.5 1.0
CB B:PRO334 4.8 24.5 1.0
CE1 B:PHE353 4.9 36.6 1.0
O B:GLY355 4.9 34.7 1.0
N01 B:XVA503 4.9 36.6 1.0
FE B:HEM501 5.0 30.7 1.0

Fluorine binding site 7 out of 16 in 8fgu

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Fluorine binding site 7 out of 16 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-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 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:95.8
occ:1.00
 F12 B:XVA503 0.0 95.8 1.0
C12 B:XVA503 1.3 83.7 1.0
C13 B:XVA503 2.3 89.5 1.0
C11 B:XVA503 2.4 66.3 1.0
F13 B:XVA503 2.7 100.9 1.0
C22 B:XVA503 2.9 48.2 1.0
C21 B:XVA503 3.0 40.4 1.0
CG2 B:VAL336 3.0 37.3 1.0
CBD B:HEM501 3.2 49.1 1.0
C14 B:XVA503 3.6 77.7 1.0
C16 B:XVA503 3.6 78.5 1.0
O2D B:HEM501 3.7 88.5 1.0
CGD B:HEM501 3.9 72.5 1.0
C05 B:XVA503 3.9 39.0 1.0
C06 B:XVA503 4.0 47.5 1.0
CG1 B:VAL336 4.1 29.1 1.0
C15 B:XVA503 4.1 82.5 1.0
CB B:VAL336 4.1 29.0 1.0
C3D B:HEM501 4.3 33.8 1.0
O B:HOH764 4.4 37.5 1.0
CAD B:HEM501 4.4 37.7 1.0
C4D B:HEM501 4.4 39.7 1.0
CHA B:HEM501 4.6 32.8 1.0
SD B:MET339 4.8 35.5 1.0
O2A B:HEM501 4.8 78.4 1.0
C2D B:HEM501 4.8 33.8 1.0

Fluorine binding site 8 out of 16 in 8fgu

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Fluorine binding site 8 out of 16 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-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 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:100.9
occ:1.00
 F13 B:XVA503 0.0 100.9 1.0
C13 B:XVA503 1.3 89.5 1.0
C14 B:XVA503 2.4 77.7 1.0
C12 B:XVA503 2.4 83.7 1.0
F12 B:XVA503 2.7 95.8 1.0
O2D B:HEM501 2.8 88.5 1.0
CGD B:HEM501 3.0 72.5 1.0
CBD B:HEM501 3.2 49.1 1.0
C15 B:XVA503 3.6 82.5 1.0
C11 B:XVA503 3.7 66.3 1.0
O B:HOH764 3.7 37.5 1.0
O1D B:HEM501 3.8 71.6 1.0
CE1 B:TYR475 4.0 46.8 1.0
C16 B:XVA503 4.1 78.5 1.0
SD B:MET339 4.1 35.5 1.0
OH B:TYR475 4.4 70.2 1.0
CG1 B:VAL336 4.7 29.1 1.0
CZ B:TYR475 4.7 57.9 1.0
CAD B:HEM501 4.7 37.7 1.0
CG B:MET339 4.8 31.5 1.0
C23 B:XVA503 4.9 80.8 1.0
CG2 B:VAL336 4.9 37.3 1.0
CD1 B:TYR475 4.9 39.5 1.0
C22 B:XVA503 4.9 48.2 1.0
O2A B:HEM501 5.0 78.4 1.0

Fluorine binding site 9 out of 16 in 8fgu

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Fluorine binding site 9 out of 16 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F503

b:62.8
occ:1.00
 F08 C:XVA503 0.0 62.8 1.0
C07 C:XVA503 1.4 67.0 1.0
F09 C:XVA503 2.3 74.2 1.0
C04 C:XVA503 2.3 61.2 1.0
C05 C:XVA503 2.7 63.4 1.0
CD1 C:PHE353 3.3 48.5 1.0
CE1 C:PHE353 3.4 53.0 1.0
O C:PHE353 3.4 52.3 1.0
C03 C:XVA503 3.5 54.7 1.0
O C:PRO334 3.5 45.7 1.0
N C:VAL336 3.6 60.8 1.0
CG2 C:VAL336 3.7 51.5 1.0
CA C:SER354 3.9 54.4 1.0
C C:PHE353 4.0 51.9 1.0
CB C:VAL336 4.0 53.5 1.0
C06 C:XVA503 4.1 65.9 1.0
C C:PRO334 4.1 41.8 1.0
N C:SER354 4.2 51.2 1.0
CA C:ALA335 4.2 48.5 1.0
N C:GLY355 4.3 43.3 1.0
C C:SER354 4.3 45.9 1.0
N C:ALA335 4.4 42.0 1.0
C C:ALA335 4.5 51.0 1.0
CA C:VAL336 4.5 49.4 1.0
CG C:PHE353 4.5 57.3 1.0
C02 C:XVA503 4.6 53.3 1.0
CZ C:PHE353 4.6 46.1 1.0
NC C:HEM501 4.7 48.0 1.0
C1C C:HEM501 4.7 45.6 1.0
C4C C:HEM501 4.8 46.3 1.0
C2C C:HEM501 4.8 50.1 1.0
N01 C:XVA503 4.8 58.0 1.0
CB C:PRO334 4.8 35.2 1.0
C3C C:HEM501 4.9 41.5 1.0

Fluorine binding site 10 out of 16 in 8fgu

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Fluorine binding site 10 out of 16 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F503

b:74.2
occ:1.00
 F09 C:XVA503 0.0 74.2 1.0
C07 C:XVA503 1.4 67.0 1.0
F08 C:XVA503 2.3 62.8 1.0
C04 C:XVA503 2.3 61.2 1.0
N C:GLY355 2.5 43.3 1.0
C03 C:XVA503 2.7 54.7 1.0
C C:SER354 3.0 45.9 1.0
CA C:GLY355 3.2 41.4 1.0
CA C:SER354 3.4 54.4 1.0
CHC C:HEM501 3.5 47.5 1.0
C1C C:HEM501 3.5 45.6 1.0
O C:PRO334 3.5 45.7 1.0
C05 C:XVA503 3.6 63.4 1.0
O C:SER354 3.7 51.2 1.0
C2C C:HEM501 3.8 50.1 1.0
C4B C:HEM501 4.0 48.0 1.0
CMC C:HEM501 4.0 37.2 1.0
N C:SER354 4.1 51.2 1.0
NC C:HEM501 4.1 48.0 1.0
C02 C:XVA503 4.1 53.3 1.0
C C:GLY355 4.2 48.2 1.0
C3C C:HEM501 4.4 41.5 1.0
CD1 C:PHE353 4.4 48.5 1.0
CG C:PRO334 4.4 44.9 1.0
O C:PHE353 4.5 52.3 1.0
C C:PRO334 4.5 41.8 1.0
NB C:HEM501 4.5 45.0 1.0
N C:TRP356 4.5 45.5 1.0
C C:PHE353 4.6 51.9 1.0
C4C C:HEM501 4.6 46.3 1.0
CB C:SER354 4.7 51.9 1.0
C06 C:XVA503 4.7 65.9 1.0
CB C:PRO334 4.8 35.2 1.0
C3B C:HEM501 4.8 46.9 1.0
N01 C:XVA503 4.9 58.0 1.0
CE1 C:PHE353 4.9 53.0 1.0
N02 C:XVA503 4.9 46.2 1.0
O C:GLY355 5.0 42.2 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 18:58:38 2024

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