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

Go back to Fluorine Binding Sites List in 8fgn
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

Go back to Fluorine Binding Sites List in 8fgn
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

Go back to Fluorine Binding Sites List in 8fgn
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

Go back to Fluorine Binding Sites List in 8fgn
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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy