Fluorine in PDB 8fg9: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)Pyridin-2- Amine

Enzymatic activity of Structure of Rat Neuronal 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 Rat Neuronal 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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)Pyridin-2- Amine, PDB code: 8fg9 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) 39.21 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.042, 111.976, 164.684, 90, 90, 90
R / Rfree (%) 19.8 / 24.5

Other elements in 8fg9:

The structure of Structure of Rat Neuronal 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:

Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)Pyridin-2- Amine (pdb code 8fg9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)Pyridin-2- Amine, PDB code: 8fg9:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 8fg9

Go back to Fluorine Binding Sites List in 8fg9
Fluorine binding site 1 out of 4 in the Structure of Rat Neuronal 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 Rat Neuronal 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:F803

b:61.4
occ:1.00
 F11 A:XVO803 0.0 61.4 1.0
C11 A:XVO803 1.4 67.8 1.0
C12 A:XVO803 2.4 65.0 1.0
C16 A:XVO803 2.4 74.0 1.0
F12 A:XVO803 2.7 58.2 1.0
C08 A:XVO803 2.8 64.3 1.0
C4D A:HEM801 3.1 49.4 1.0
C3D A:HEM801 3.2 47.5 1.0
ND A:HEM801 3.2 39.6 1.0
C2D A:HEM801 3.3 50.2 1.0
C1D A:HEM801 3.3 49.9 1.0
CG2 A:VAL567 3.5 41.2 1.0
C07 A:XVO803 3.6 63.7 1.0
C13 A:XVO803 3.6 75.5 1.0
CE1 A:PHE584 3.6 51.2 1.0
C15 A:XVO803 3.6 80.7 1.0
CZ A:PHE584 3.7 41.4 1.0
CHA A:HEM801 3.7 44.8 1.0
C05 A:XVO803 3.8 54.6 1.0
CAD A:HEM801 4.0 54.8 1.0
CBD A:HEM801 4.1 59.1 1.0
C06 A:XVO803 4.1 63.4 1.0
CHD A:HEM801 4.1 45.2 1.0
C14 A:XVO803 4.1 81.3 1.0
CMD A:HEM801 4.2 46.0 1.0
CB A:VAL567 4.2 45.1 1.0
C1A A:HEM801 4.5 48.4 1.0
CG1 A:VAL567 4.5 52.0 1.0
FE A:HEM801 4.7 47.0 1.0
C4C A:HEM801 4.7 44.2 1.0
NA A:HEM801 4.8 46.7 1.0
NC A:HEM801 4.9 45.3 1.0
C04 A:XVO803 4.9 49.3 1.0
CD1 A:PHE584 5.0 56.0 1.0

Fluorine binding site 2 out of 4 in 8fg9

Go back to Fluorine Binding Sites List in 8fg9
Fluorine binding site 2 out of 4 in the Structure of Rat Neuronal 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 Rat Neuronal 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:F803

b:58.2
occ:1.00
 F12 A:XVO803 0.0 58.2 1.0
C12 A:XVO803 1.3 65.0 1.0
C11 A:XVO803 2.3 67.8 1.0
C13 A:XVO803 2.4 75.5 1.0
F11 A:XVO803 2.7 61.4 1.0
CBD A:HEM801 3.1 59.1 1.0
CE A:MET570 3.5 72.5 1.0
C16 A:XVO803 3.6 74.0 1.0
CG1 A:VAL567 3.6 52.0 1.0
CG A:MET570 3.6 73.1 1.0
C14 A:XVO803 3.6 81.3 1.0
SD A:MET570 3.8 76.5 1.0
CZ A:PHE584 4.0 41.4 1.0
CAD A:HEM801 4.1 54.8 1.0
C3D A:HEM801 4.1 47.5 1.0
C15 A:XVO803 4.1 80.7 1.0
CG2 A:VAL567 4.2 41.2 1.0
C2D A:HEM801 4.2 50.2 1.0
CMD A:HEM801 4.3 46.0 1.0
CB A:VAL567 4.3 45.1 1.0
CGD A:HEM801 4.4 62.6 1.0
OH A:TYR706 4.5 63.7 1.0
O2D A:HEM801 4.8 59.6 1.0
CE1 A:PHE584 4.8 51.2 1.0
C08 A:XVO803 4.8 64.3 1.0
CZ A:TYR706 4.8 72.9 1.0
C4D A:HEM801 4.8 49.4 1.0
CE2 A:PHE584 4.9 50.5 1.0
C17 A:XVO803 4.9 90.2 1.0
CB A:MET570 4.9 49.6 1.0
CE2 A:TYR706 5.0 75.5 1.0
C1D A:HEM801 5.0 49.9 1.0

Fluorine binding site 3 out of 4 in 8fg9

Go back to Fluorine Binding Sites List in 8fg9
Fluorine binding site 3 out of 4 in the Structure of Rat Neuronal 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 Rat Neuronal 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:F803

b:78.7
occ:1.00
 F11 B:XVO803 0.0 78.7 1.0
C11 B:XVO803 1.4 87.0 1.0
C12 B:XVO803 2.4 88.6 1.0
C16 B:XVO803 2.4 79.7 1.0
F12 B:XVO803 2.7 81.9 1.0
C08 B:XVO803 2.8 69.3 1.0
C3D B:HEM801 3.3 44.5 1.0
C2D B:HEM801 3.4 41.6 1.0
C4D B:HEM801 3.4 46.6 1.0
CG2 B:VAL567 3.4 37.9 1.0
C1D B:HEM801 3.5 45.9 1.0
CZ B:PHE584 3.5 33.6 1.0
ND B:HEM801 3.6 36.5 1.0
CBD B:HEM801 3.6 49.0 1.0
C13 B:XVO803 3.6 95.0 1.0
CE1 B:PHE584 3.6 41.1 1.0
C15 B:XVO803 3.7 85.2 1.0
C07 B:XVO803 3.8 65.4 1.0
CAD B:HEM801 4.0 50.7 1.0
CMD B:HEM801 4.1 36.7 1.0
CHA B:HEM801 4.1 43.0 1.0
CB B:VAL567 4.1 38.2 1.0
C14 B:XVO803 4.1 94.1 1.0
CG1 B:VAL567 4.1 40.2 1.0
C05 B:XVO803 4.2 63.1 1.0
CHD B:HEM801 4.3 54.1 1.0
C06 B:XVO803 4.5 59.7 1.0
C1A B:HEM801 4.8 57.7 1.0
CE2 B:PHE584 4.9 45.0 1.0
CE B:MET570 4.9 73.7 1.0
C4C B:HEM801 5.0 49.6 1.0
CGD B:HEM801 5.0 66.2 1.0

Fluorine binding site 4 out of 4 in 8fg9

Go back to Fluorine Binding Sites List in 8fg9
Fluorine binding site 4 out of 4 in the Structure of Rat Neuronal 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 Rat Neuronal 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:F803

b:81.9
occ:1.00
 F12 B:XVO803 0.0 81.9 1.0
C12 B:XVO803 1.3 88.6 1.0
C11 B:XVO803 2.3 87.0 1.0
C13 B:XVO803 2.4 95.0 1.0
F11 B:XVO803 2.7 78.7 1.0
CE B:MET570 3.1 73.7 1.0
SD B:MET570 3.2 69.8 1.0
CBD B:HEM801 3.4 49.0 1.0
CG B:MET570 3.5 59.8 1.0
O B:HOH904 3.5 63.6 1.0
C16 B:XVO803 3.6 79.7 1.0
C14 B:XVO803 3.6 94.1 1.0
CG1 B:VAL567 3.7 40.2 1.0
CGD B:HEM801 4.1 66.2 1.0
C15 B:XVO803 4.1 85.2 1.0
O2D B:HEM801 4.3 66.8 1.0
OH B:TYR706 4.3 92.5 1.0
CG2 B:VAL567 4.3 37.9 1.0
CAD B:HEM801 4.5 50.7 1.0
CB B:VAL567 4.5 38.2 1.0
CZ B:PHE584 4.6 33.6 1.0
CZ B:TYR706 4.6 81.6 1.0
CE2 B:TYR706 4.6 70.5 1.0
C3D B:HEM801 4.7 44.5 1.0
CB B:MET570 4.8 42.8 1.0
C08 B:XVO803 4.8 69.3 1.0
C2D B:HEM801 4.9 41.6 1.0
C17 B:XVO803 4.9 102.1 1.0
OD1 B:ASN569 4.9 40.4 1.0
CMD B:HEM801 4.9 36.7 1.0
O1D B:HEM801 5.0 56.5 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 18:46:09 2024

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