Fluorine in PDB 8fgn: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 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 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 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 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl) Pyridin-2-Amine, PDB code: 8fgn 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) 75.79 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.33, 151.58, 107.85, 90, 91.09, 90
R / Rfree (%) 18.6 / 23.6

Other elements in 8fgn:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 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:

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) Pyridin-2-Amine (pdb code 8fgn). 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) Pyridin-2-Amine, PDB code: 8fgn:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 8fgn

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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-(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 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:80.1
occ:1.00
 F11 A:XVO503 0.0 80.1 1.0
C11 A:XVO503 1.3 85.6 1.0
C16 A:XVO503 2.3 79.8 1.0
C12 A:XVO503 2.4 96.0 1.0
C08 A:XVO503 2.7 66.7 1.0
F12 A:XVO503 2.8 106.3 1.0
O2D A:HEM501 2.9 82.0 1.0
CBD A:HEM501 3.0 76.6 1.0
CGD A:HEM501 3.3 86.2 1.0
CG2 A:VAL336 3.6 48.0 1.0
C15 A:XVO503 3.6 87.1 1.0
C13 A:XVO503 3.6 93.9 1.0
CG1 A:VAL336 3.9 49.4 1.0
SD A:MET339 4.1 63.4 1.0
C14 A:XVO503 4.1 92.0 1.0
C07 A:XVO503 4.2 63.2 1.0
CAD A:HEM501 4.3 67.5 1.0
CB A:VAL336 4.3 51.1 1.0
C3D A:HEM501 4.3 63.8 1.0
O1D A:HEM501 4.5 101.6 1.0
CZ A:PHE353 4.5 38.0 1.0
C4D A:HEM501 4.7 55.5 1.0
C2D A:HEM501 4.7 65.7 1.0
CE1 A:PHE353 4.8 48.7 1.0
C05 A:XVO503 4.9 64.3 1.0
CG A:MET339 4.9 64.1 1.0
O2A A:HEM501 5.0 98.8 1.0

Fluorine binding site 2 out of 8 in 8fgn

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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) 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 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:106.3
occ:1.00
 F12 A:XVO503 0.0 106.3 1.0
C12 A:XVO503 1.3 96.0 1.0
C11 A:XVO503 2.4 85.6 1.0
C13 A:XVO503 2.4 93.9 1.0
F11 A:XVO503 2.8 80.1 1.0
O2D A:HEM501 2.9 82.0 1.0
C16 A:XVO503 3.6 79.8 1.0
C14 A:XVO503 3.6 92.0 1.0
O A:HOH677 3.9 50.4 1.0
CGD A:HEM501 4.1 86.2 1.0
C15 A:XVO503 4.1 87.1 1.0
CE1 A:TYR475 4.3 69.0 1.0
CBD A:HEM501 4.6 76.6 1.0
OD1 A:ASN338 4.7 58.7 1.0
CG1 A:VAL336 4.8 49.4 1.0
C08 A:XVO503 4.8 66.7 1.0
C17 A:XVO503 4.9 94.0 1.0
SD A:MET339 4.9 63.4 1.0

Fluorine binding site 3 out of 8 in 8fgn

Go back to Fluorine Binding Sites List in 8fgn
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) 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 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:76.9
occ:1.00
 F11 B:XVO503 0.0 76.9 1.0
C11 B:XVO503 1.3 77.5 1.0
C16 B:XVO503 2.4 64.2 1.0
C12 B:XVO503 2.4 83.6 1.0
F12 B:XVO503 2.7 89.5 1.0
C08 B:XVO503 2.7 58.9 1.0
CBD B:HEM501 2.9 53.5 1.0
CG2 B:VAL336 3.5 29.0 1.0
C15 B:XVO503 3.6 64.6 1.0
C13 B:XVO503 3.7 76.4 1.0
CGD B:HEM501 3.7 79.4 1.0
O2D B:HEM501 3.7 83.4 1.0
SD B:MET339 3.9 41.4 1.0
CG1 B:VAL336 3.9 22.7 1.0
C3D B:HEM501 3.9 34.0 1.0
CAD B:HEM501 4.0 39.0 1.0
C07 B:XVO503 4.0 48.6 1.0
C14 B:XVO503 4.1 71.3 1.0
CB B:VAL336 4.2 23.9 1.0
C4D B:HEM501 4.2 35.3 1.0
C2D B:HEM501 4.3 24.9 1.0
CZ B:PHE353 4.4 30.2 1.0
CHA B:HEM501 4.5 24.1 1.0
O1D B:HEM501 4.7 95.2 1.0
CE1 B:PHE353 4.7 21.3 1.0
C05 B:XVO503 4.8 36.8 1.0
ND B:HEM501 4.8 26.2 1.0
C1D B:HEM501 4.8 26.3 1.0
C06 B:XVO503 4.9 43.3 1.0
CMD B:HEM501 4.9 18.1 1.0
CG B:MET339 4.9 34.0 1.0

Fluorine binding site 4 out of 8 in 8fgn

Go back to Fluorine Binding Sites List in 8fgn
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) 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 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:89.5
occ:1.00
 F12 B:XVO503 0.0 89.5 1.0
C12 B:XVO503 1.3 83.6 1.0
C11 B:XVO503 2.3 77.5 1.0
C13 B:XVO503 2.4 76.4 1.0
F11 B:XVO503 2.7 76.9 1.0
O2D B:HEM501 3.2 83.4 1.0
C16 B:XVO503 3.6 64.2 1.0
C14 B:XVO503 3.7 71.3 1.0
CE1 B:TYR475 3.8 40.5 1.0
CBD B:HEM501 3.9 53.5 1.0
CGD B:HEM501 4.0 79.4 1.0
SD B:MET339 4.1 41.4 1.0
C15 B:XVO503 4.1 64.6 1.0
CG1 B:VAL336 4.4 22.7 1.0
CG B:MET339 4.5 34.0 1.0
OH B:TYR475 4.5 47.3 1.0
CD1 B:TYR475 4.6 35.9 1.0
OD1 B:ASN338 4.7 31.5 1.0
CZ B:TYR475 4.7 46.2 1.0
C08 B:XVO503 4.8 58.9 1.0
CG2 B:VAL336 4.9 29.0 1.0
C17 B:XVO503 5.0 76.0 1.0

Fluorine binding site 5 out of 8 in 8fgn

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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) 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 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:73.1
occ:1.00
 F11 C:XVO503 0.0 73.1 1.0
C11 C:XVO503 1.3 80.5 1.0
C16 C:XVO503 2.3 77.9 1.0
C12 C:XVO503 2.4 84.2 1.0
C08 C:XVO503 2.7 65.0 1.0
F12 C:XVO503 2.8 78.2 1.0
CBD C:HEM501 3.0 69.8 1.0
CG2 C:VAL336 3.2 43.1 1.0
CGD C:HEM501 3.5 84.0 1.0
C15 C:XVO503 3.6 80.4 1.0
C13 C:XVO503 3.6 86.9 1.0
O2D C:HEM501 3.7 85.7 1.0
CG1 C:VAL336 3.7 29.8 1.0
SD C:MET339 3.9 49.7 1.0
C3D C:HEM501 4.0 44.2 1.0
CB C:VAL336 4.0 49.3 1.0
CAD C:HEM501 4.0 50.5 1.0
C07 C:XVO503 4.1 59.8 1.0
C14 C:XVO503 4.1 82.2 1.0
C4D C:HEM501 4.3 42.7 1.0
O1D C:HEM501 4.3 93.4 1.0
CZ C:PHE353 4.3 38.9 1.0
C2D C:HEM501 4.3 38.2 1.0
C05 C:XVO503 4.4 58.7 1.0
CE1 C:PHE353 4.5 43.1 1.0
CHA C:HEM501 4.6 36.2 1.0
C06 C:XVO503 4.8 54.7 1.0
ND C:HEM501 4.8 43.0 1.0
CMD C:HEM501 4.9 39.9 1.0
C1D C:HEM501 4.9 45.2 1.0
CG C:MET339 4.9 48.1 1.0

Fluorine binding site 6 out of 8 in 8fgn

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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-(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 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:78.2
occ:1.00
 F12 C:XVO503 0.0 78.2 1.0
C12 C:XVO503 1.4 84.2 1.0
C11 C:XVO503 2.4 80.5 1.0
C13 C:XVO503 2.4 86.9 1.0
F11 C:XVO503 2.8 73.1 1.0
O2D C:HEM501 3.0 85.7 1.0
C16 C:XVO503 3.6 77.9 1.0
C14 C:XVO503 3.7 82.2 1.0
SD C:MET339 3.8 49.7 1.0
CGD C:HEM501 3.8 84.0 1.0
CE1 C:TYR475 3.8 50.6 1.0
CBD C:HEM501 3.9 69.8 1.0
CG1 C:VAL336 4.0 29.8 1.0
CG C:MET339 4.1 48.1 1.0
O C:HOH691 4.1 48.7 1.0
C15 C:XVO503 4.2 80.4 1.0
OD1 C:ASN338 4.4 42.1 1.0
CD1 C:TYR475 4.5 49.6 1.0
CG2 C:VAL336 4.7 43.1 1.0
CZ C:TYR475 4.8 52.5 1.0
OH C:TYR475 4.8 52.5 1.0
C08 C:XVO503 4.8 65.0 1.0
O1D C:HEM501 4.8 93.4 1.0
C17 C:XVO503 4.9 83.9 1.0
CE C:MET339 5.0 34.7 1.0

Fluorine binding site 7 out of 8 in 8fgn

Go back to Fluorine Binding Sites List in 8fgn
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) 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 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl) Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F503

b:83.5
occ:1.00
 F11 D:XVO503 0.0 83.5 1.0
C11 D:XVO503 1.3 76.4 1.0
C12 D:XVO503 2.3 87.9 1.0
C16 D:XVO503 2.4 62.1 1.0
F12 D:XVO503 2.6 95.3 1.0
C07 D:XVO503 2.9 48.2 1.0
C08 D:XVO503 3.0 44.8 1.0
CG2 D:VAL336 3.0 24.1 1.0
CBD D:HEM501 3.3 57.6 1.0
O2D D:HEM501 3.5 86.6 1.0
C13 D:XVO503 3.6 86.8 1.0
C15 D:XVO503 3.7 82.2 1.0
CGD D:HEM501 3.9 78.9 1.0
C06 D:XVO503 4.1 43.4 1.0
C14 D:XVO503 4.1 87.8 1.0
CB D:VAL336 4.1 30.4 1.0
CG1 D:VAL336 4.1 19.4 1.0
O D:HOH716 4.2 39.8 1.0
C05 D:XVO503 4.3 40.3 1.0
C4D D:HEM501 4.5 39.9 1.0
C3D D:HEM501 4.6 40.9 1.0
CHA D:HEM501 4.6 32.4 1.0
CBA D:HEM501 4.6 67.4 1.0
CAD D:HEM501 4.6 34.6 1.0
SD D:MET339 4.9 34.9 1.0
CZ D:PHE353 5.0 24.5 1.0

Fluorine binding site 8 out of 8 in 8fgn

Go back to Fluorine Binding Sites List in 8fgn
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) 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 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl) Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F503

b:95.3
occ:1.00
 F12 D:XVO503 0.0 95.3 1.0
C12 D:XVO503 1.3 87.9 1.0
C11 D:XVO503 2.3 76.4 1.0
O2D D:HEM501 2.4 86.6 1.0
C13 D:XVO503 2.4 86.8 1.0
O D:HOH716 2.6 39.8 1.0
F11 D:XVO503 2.6 83.5 1.0
CGD D:HEM501 3.3 78.9 1.0
C16 D:XVO503 3.6 62.1 1.0
C14 D:XVO503 3.6 87.8 1.0
CBD D:HEM501 3.7 57.6 1.0
O D:HOH752 3.9 47.3 1.0
C15 D:XVO503 4.1 82.2 1.0
CE1 D:TYR475 4.1 39.6 1.0
O1D D:HEM501 4.4 91.0 1.0
OH D:TYR475 4.7 50.5 1.0
O D:HOH724 4.9 42.0 1.0
SD D:MET339 4.9 34.9 1.0
C08 D:XVO503 4.9 44.8 1.0
C17 D:XVO503 4.9 87.7 1.0
CZ D:TYR475 4.9 49.3 1.0
CG1 D:VAL336 5.0 19.4 1.0
CG2 D:VAL336 5.0 24.1 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 18:52:16 2024

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