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

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methoxypyridin-2-Amine, PDB code: 8fgp 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) 39.25 / 1.88
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.091, 152.185, 108.685, 90, 90.9, 90
R / Rfree (%) 19.1 / 22.9

Other elements in 8fgp:

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

Iron (Fe) 4 atoms
Gadolinium (Gd) 4 atoms
Zinc (Zn) 2 atoms
Chlorine (Cl) 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-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methoxypyridin-2-Amine (pdb code 8fgp). 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-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methoxypyridin-2-Amine, PDB code: 8fgp:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 8fgp

Go back to Fluorine Binding Sites List in 8fgp
Fluorine binding site 1 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase 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:F503

b:88.8
occ:1.00
 F12 A:XW5503 0.0 88.8 1.0
C12 A:XW5503 1.3 88.3 1.0
C13 A:XW5503 2.3 89.1 1.0
C11 A:XW5503 2.4 83.6 1.0
F13 A:XW5503 2.7 93.7 1.0
C10 A:XW5503 2.9 75.7 1.0
C09 A:XW5503 3.0 62.4 1.0
CBD A:HEM501 3.1 71.2 1.0
CG2 A:VAL336 3.1 60.7 1.0
C14 A:XW5503 3.6 85.0 1.0
C16 A:XW5503 3.6 85.4 1.0
O2D A:HEM501 3.6 81.5 1.0
CGD A:HEM501 3.9 78.0 1.0
CG1 A:VAL336 4.1 57.6 1.0
C15 A:XW5503 4.1 84.6 1.0
CB A:VAL336 4.2 60.3 1.0
C06 A:XW5503 4.2 55.4 1.0
CAD A:HEM501 4.4 63.3 1.0
C3D A:HEM501 4.4 60.0 1.0
C4D A:HEM501 4.5 52.9 1.0
C05 A:XW5503 4.5 55.8 1.0
CHA A:HEM501 4.6 48.5 1.0
O A:HOH695 4.7 51.8 1.0
SD A:MET339 4.8 62.5 1.0
O2A A:HEM501 4.9 63.7 1.0
CBA A:HEM501 4.9 65.4 1.0
CE2 A:PHE353 5.0 60.2 1.0
C2D A:HEM501 5.0 59.1 1.0

Fluorine binding site 2 out of 8 in 8fgp

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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-(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 Endothelial Nitric Oxide Synthase 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:F503

b:93.7
occ:1.00
 F13 A:XW5503 0.0 93.7 1.0
C13 A:XW5503 1.3 89.1 1.0
O2D A:HEM501 2.2 81.5 1.0
C12 A:XW5503 2.4 88.3 1.0
C14 A:XW5503 2.4 85.0 1.0
F12 A:XW5503 2.7 88.8 1.0
CGD A:HEM501 3.1 78.0 1.0
CBD A:HEM501 3.5 71.2 1.0
C11 A:XW5503 3.6 83.6 1.0
C15 A:XW5503 3.6 84.6 1.0
O A:HOH711 3.7 67.7 1.0
O A:HOH707 3.7 62.2 1.0
C16 A:XW5503 4.1 85.4 1.0
O A:HOH695 4.1 51.8 1.0
O1D A:HEM501 4.2 74.4 1.0
CE1 A:TYR475 4.3 70.5 1.0
SD A:MET339 4.6 62.5 1.0
O2A A:HEM501 4.6 63.7 1.0
OH A:TYR475 4.9 86.4 1.0
C17 A:XW5503 4.9 87.4 1.0
CG1 A:VAL336 4.9 57.6 1.0
C10 A:XW5503 4.9 75.7 1.0

Fluorine binding site 3 out of 8 in 8fgp

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

b:84.3
occ:1.00
 F12 B:XW5503 0.0 84.3 1.0
C12 B:XW5503 1.3 77.2 1.0
C13 B:XW5503 2.3 80.8 1.0
C11 B:XW5503 2.4 52.0 1.0
F13 B:XW5503 2.7 82.1 1.0
C10 B:XW5503 2.9 47.0 1.0
C09 B:XW5503 3.0 45.1 1.0
CG2 B:VAL336 3.1 33.5 1.0
CBD B:HEM501 3.2 52.0 1.0
C14 B:XW5503 3.6 69.8 1.0
C16 B:XW5503 3.6 62.6 1.0
O2D B:HEM501 3.9 69.6 1.0
CGD B:HEM501 4.1 66.6 1.0
C15 B:XW5503 4.1 68.7 1.0
C06 B:XW5503 4.2 44.9 1.0
CB B:VAL336 4.3 26.9 1.0
C3D B:HEM501 4.3 35.4 1.0
CG1 B:VAL336 4.3 25.9 1.0
C4D B:HEM501 4.3 35.9 1.0
CAD B:HEM501 4.3 38.9 1.0
C05 B:XW5503 4.4 38.6 1.0
CHA B:HEM501 4.4 28.1 1.0
SD B:MET339 4.8 34.9 1.0
CBA B:HEM501 4.8 43.9 1.0
O2A B:HEM501 4.8 67.8 1.0
C2D B:HEM501 4.8 33.5 1.0
ND B:HEM501 4.9 33.7 1.0

Fluorine binding site 4 out of 8 in 8fgp

Go back to Fluorine Binding Sites List in 8fgp
Fluorine binding site 4 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase 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:F503

b:82.1
occ:1.00
 F13 B:XW5503 0.0 82.1 1.0
C13 B:XW5503 1.3 80.8 1.0
O2D B:HEM501 2.3 69.6 1.0
C12 B:XW5503 2.4 77.2 1.0
C14 B:XW5503 2.4 69.8 1.0
F12 B:XW5503 2.7 84.3 1.0
CGD B:HEM501 3.0 66.6 1.0
CBD B:HEM501 3.2 52.0 1.0
C15 B:XW5503 3.6 68.7 1.0
C11 B:XW5503 3.6 52.0 1.0
O B:HOH807 3.7 53.1 1.0
O1D B:HEM501 4.1 71.7 1.0
CE1 B:TYR475 4.1 37.1 1.0
C16 B:XW5503 4.1 62.6 1.0
OH B:TYR475 4.5 53.8 1.0
SD B:MET339 4.5 34.9 1.0
O2A B:HEM501 4.6 67.8 1.0
CAD B:HEM501 4.7 38.9 1.0
CZ B:TYR475 4.8 46.3 1.0
C17 B:XW5503 4.9 71.5 1.0
C10 B:XW5503 4.9 47.0 1.0

Fluorine binding site 5 out of 8 in 8fgp

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

b:82.0
occ:1.00
 F12 C:XW5503 0.0 82.0 1.0
C12 C:XW5503 1.3 85.8 1.0
C13 C:XW5503 2.3 88.5 1.0
C11 C:XW5503 2.4 81.5 1.0
F13 C:XW5503 2.7 87.4 1.0
C09 C:XW5503 2.9 62.8 1.0
C10 C:XW5503 3.0 74.8 1.0
CG2 C:VAL336 3.0 39.1 1.0
CBD C:HEM501 3.3 56.6 1.0
C14 C:XW5503 3.6 83.9 1.0
CGD C:HEM501 3.6 79.8 1.0
C16 C:XW5503 3.7 84.2 1.0
O1D C:HEM501 4.0 88.1 1.0
CG1 C:VAL336 4.1 39.3 1.0
O2D C:HEM501 4.1 85.4 1.0
CB C:VAL336 4.1 46.1 1.0
C15 C:XW5503 4.1 84.1 1.0
C06 C:XW5503 4.1 51.7 1.0
C3D C:HEM501 4.4 42.4 1.0
C05 C:XW5503 4.4 45.6 1.0
CAD C:HEM501 4.4 39.1 1.0
C4D C:HEM501 4.4 40.5 1.0
CHA C:HEM501 4.5 34.5 1.0
O C:HOH643 4.7 54.6 1.0
SD C:MET339 4.8 47.5 1.0
C2D C:HEM501 4.9 34.7 1.0
CE2 C:PHE353 5.0 48.2 1.0

Fluorine binding site 6 out of 8 in 8fgp

Go back to Fluorine Binding Sites List in 8fgp
Fluorine binding site 6 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase 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:F503

b:87.4
occ:1.00
 F13 C:XW5503 0.0 87.4 1.0
C13 C:XW5503 1.3 88.5 1.0
C12 C:XW5503 2.4 85.8 1.0
C14 C:XW5503 2.4 83.9 1.0
O2D C:HEM501 2.4 85.4 1.0
F12 C:XW5503 2.7 82.0 1.0
O C:HOH643 2.9 54.6 1.0
CGD C:HEM501 2.9 79.8 1.0
CBD C:HEM501 3.3 56.6 1.0
C15 C:XW5503 3.6 84.1 1.0
C11 C:XW5503 3.6 81.5 1.0
O1D C:HEM501 3.8 88.1 1.0
CE1 C:TYR475 4.0 44.2 1.0
O C:HOH746 4.1 56.4 1.0
C16 C:XW5503 4.1 84.2 1.0
SD C:MET339 4.2 47.5 1.0
OH C:TYR475 4.7 50.3 1.0
CG1 C:VAL336 4.7 39.3 1.0
CAD C:HEM501 4.8 39.1 1.0
CD1 C:TYR475 4.8 46.1 1.0
CZ C:TYR475 4.9 51.4 1.0
C17 C:XW5503 4.9 85.4 1.0
CG C:MET339 4.9 50.4 1.0
CG2 C:VAL336 4.9 39.1 1.0
C10 C:XW5503 4.9 74.8 1.0

Fluorine binding site 7 out of 8 in 8fgp

Go back to Fluorine Binding Sites List in 8fgp
Fluorine binding site 7 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase 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 Endothelial Nitric Oxide Synthase 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:F503

b:93.7
occ:1.00
 F12 D:XW5503 0.0 93.7 1.0
C12 D:XW5503 1.3 87.2 1.0
C13 D:XW5503 2.3 91.8 1.0
C11 D:XW5503 2.4 65.7 1.0
F13 D:XW5503 2.7 91.6 1.0
C10 D:XW5503 2.9 55.7 1.0
C09 D:XW5503 3.0 48.6 1.0
CG2 D:VAL336 3.1 35.1 1.0
CBD D:HEM501 3.2 50.4 1.0
C14 D:XW5503 3.6 82.5 1.0
C16 D:XW5503 3.6 70.9 1.0
O2D D:HEM501 3.8 61.9 1.0
CGD D:HEM501 4.0 62.7 1.0
C15 D:XW5503 4.1 80.0 1.0
C06 D:XW5503 4.1 48.2 1.0
CB D:VAL336 4.2 27.8 1.0
CG1 D:VAL336 4.2 25.1 1.0
C3D D:HEM501 4.3 36.5 1.0
O D:HOH745 4.3 48.3 1.0
C05 D:XW5503 4.3 42.6 1.0
C4D D:HEM501 4.3 39.2 1.0
CAD D:HEM501 4.4 34.7 1.0
CHA D:HEM501 4.4 30.1 1.0
CBA D:HEM501 4.7 49.7 1.0
SD D:MET339 4.8 37.0 1.0
C2D D:HEM501 4.9 39.4 1.0
ND D:HEM501 5.0 32.9 1.0
O2A D:HEM501 5.0 73.1 1.0

Fluorine binding site 8 out of 8 in 8fgp

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

b:91.6
occ:1.00
 F13 D:XW5503 0.0 91.6 1.0
C13 D:XW5503 1.4 91.8 1.0
O2D D:HEM501 2.3 61.9 1.0
C12 D:XW5503 2.4 87.2 1.0
C14 D:XW5503 2.4 82.5 1.0
F12 D:XW5503 2.7 93.7 1.0
O D:HOH745 2.7 48.3 1.0
CGD D:HEM501 3.0 62.7 1.0
CBD D:HEM501 3.3 50.4 1.0
O D:HOH812 3.6 52.5 1.0
C15 D:XW5503 3.6 80.0 1.0
C11 D:XW5503 3.6 65.7 1.0
O D:HOH835 4.0 56.6 1.0
O1D D:HEM501 4.0 51.9 1.0
CE1 D:TYR475 4.1 42.6 1.0
C16 D:XW5503 4.1 70.9 1.0
SD D:MET339 4.5 37.0 1.0
OH D:TYR475 4.5 45.0 1.0
CAD D:HEM501 4.8 34.7 1.0
CZ D:TYR475 4.8 42.1 1.0
C17 D:XW5503 4.9 86.2 1.0
C10 D:XW5503 4.9 55.7 1.0
CG1 D:VAL336 5.0 25.1 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 18:53:23 2024

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