Fluorine in PDB 8fgb: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-2-Amine

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

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-2-Amine, PDB code: 8fgb 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) 39.22 / 1.91
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.133, 111.844, 165.007, 90, 90, 90
R / Rfree (%) 20.2 / 24.1

Other elements in 8fgb:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-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 4-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-2-Amine (pdb code 8fgb). 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 4-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-2-Amine, PDB code: 8fgb:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 8fgb

Go back to Fluorine Binding Sites List in 8fgb
Fluorine binding site 1 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-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 4-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:75.8
occ:1.00
 F11 A:V80803 0.0 75.8 1.0
C11 A:V80803 1.3 78.1 1.0
C12 A:V80803 2.3 76.5 1.0
C16 A:V80803 2.4 76.1 1.0
F12 A:V80803 2.6 70.4 1.0
C08 A:V80803 2.9 62.9 1.0
C09 A:V80803 3.0 71.8 1.0
CG2 A:VAL567 3.1 38.7 1.0
C05 A:V80803 3.2 55.7 1.0
C4D A:HEM801 3.4 47.3 1.0
C06 A:V80803 3.5 59.1 1.0
ND A:HEM801 3.5 40.2 1.0
C3D A:HEM801 3.6 46.4 1.0
C13 A:V80803 3.6 79.2 1.0
C15 A:V80803 3.7 73.9 1.0
C1D A:HEM801 3.7 46.2 1.0
C2D A:HEM801 3.7 48.7 1.0
CE1 A:PHE584 3.9 42.3 1.0
CHA A:HEM801 3.9 40.2 1.0
CZ A:PHE584 4.0 40.8 1.0
CB A:VAL567 4.0 39.0 1.0
C14 A:V80803 4.1 76.5 1.0
CG1 A:VAL567 4.3 44.7 1.0
CAD A:HEM801 4.3 53.5 1.0
CHD A:HEM801 4.4 44.0 1.0
C04 A:V80803 4.5 43.9 1.0
CBD A:HEM801 4.5 63.3 1.0
C1A A:HEM801 4.5 43.7 1.0
CMD A:HEM801 4.6 44.4 1.0
N01 A:V80803 4.8 49.2 1.0
NA A:HEM801 4.8 43.8 1.0
FE A:HEM801 4.9 41.8 1.0
C07 A:V80803 5.0 45.4 1.0
C4C A:HEM801 5.0 40.4 1.0

Fluorine binding site 2 out of 4 in 8fgb

Go back to Fluorine Binding Sites List in 8fgb
Fluorine binding site 2 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-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 4-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:70.4
occ:1.00
 F12 A:V80803 0.0 70.4 1.0
C12 A:V80803 1.3 76.5 1.0
C11 A:V80803 2.3 78.1 1.0
C13 A:V80803 2.4 79.2 1.0
F11 A:V80803 2.6 75.8 1.0
CBD A:HEM801 3.0 63.3 1.0
CE A:MET570 3.2 80.6 1.0
SD A:MET570 3.4 68.1 1.0
C16 A:V80803 3.6 76.1 1.0
C14 A:V80803 3.6 76.5 1.0
CAD A:HEM801 3.7 53.5 1.0
C3D A:HEM801 3.7 46.4 1.0
CG A:MET570 3.8 64.9 1.0
C2D A:HEM801 3.9 48.7 1.0
CG1 A:VAL567 3.9 44.7 1.0
CMD A:HEM801 4.0 44.4 1.0
C15 A:V80803 4.1 73.9 1.0
CZ A:PHE584 4.2 40.8 1.0
CGD A:HEM801 4.3 64.4 1.0
CG2 A:VAL567 4.4 38.7 1.0
C4D A:HEM801 4.5 47.3 1.0
CB A:VAL567 4.6 39.0 1.0
O2D A:HEM801 4.6 60.6 1.0
OH A:TYR706 4.6 75.4 1.0
C1D A:HEM801 4.7 46.2 1.0
CE1 A:PHE584 4.9 42.3 1.0
C17 A:V80803 4.9 81.6 1.0
C09 A:V80803 4.9 71.8 1.0
CZ A:TYR706 5.0 73.2 1.0

Fluorine binding site 3 out of 4 in 8fgb

Go back to Fluorine Binding Sites List in 8fgb
Fluorine binding site 3 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-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 4-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:86.2
occ:1.00
 F11 B:V80803 0.0 86.2 1.0
C11 B:V80803 1.4 83.5 1.0
C12 B:V80803 2.3 80.9 1.0
C16 B:V80803 2.4 77.2 1.0
F12 B:V80803 2.6 71.0 1.0
C08 B:V80803 2.9 53.5 1.0
C09 B:V80803 3.0 58.3 1.0
CG2 B:VAL567 3.1 35.3 1.0
C05 B:V80803 3.2 48.2 1.0
C06 B:V80803 3.5 51.4 1.0
C4D B:HEM801 3.6 43.0 1.0
C13 B:V80803 3.6 87.9 1.0
C15 B:V80803 3.7 85.4 1.0
ND B:HEM801 3.7 33.2 1.0
C3D B:HEM801 3.8 42.5 1.0
CE1 B:PHE584 3.8 33.5 1.0
C1D B:HEM801 3.9 45.8 1.0
C2D B:HEM801 4.0 39.7 1.0
CB B:VAL567 4.0 34.1 1.0
CZ B:PHE584 4.0 40.6 1.0
CBD B:HEM801 4.1 52.8 1.0
CHA B:HEM801 4.1 46.8 1.0
C14 B:V80803 4.1 90.8 1.0
CG1 B:VAL567 4.2 35.1 1.0
C04 B:V80803 4.5 48.0 1.0
CHD B:HEM801 4.6 49.3 1.0
CAD B:HEM801 4.6 47.9 1.0
C1A B:HEM801 4.6 46.6 1.0
N01 B:V80803 4.8 44.7 1.0
CMD B:HEM801 4.8 37.1 1.0
NA B:HEM801 4.9 47.1 1.0
FE B:HEM801 4.9 39.2 1.0
C07 B:V80803 5.0 53.8 1.0

Fluorine binding site 4 out of 4 in 8fgb

Go back to Fluorine Binding Sites List in 8fgb
Fluorine binding site 4 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-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 4-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:71.0
occ:1.00
 F12 B:V80803 0.0 71.0 1.0
C12 B:V80803 1.3 80.9 1.0
C11 B:V80803 2.3 83.5 1.0
C13 B:V80803 2.4 87.9 1.0
F11 B:V80803 2.6 86.2 1.0
CBD B:HEM801 3.1 52.8 1.0
CE B:MET570 3.1 59.8 1.0
SD B:MET570 3.2 65.8 1.0
C16 B:V80803 3.6 77.2 1.0
C14 B:V80803 3.6 90.8 1.0
CG B:MET570 3.7 54.7 1.0
CG1 B:VAL567 3.8 35.1 1.0
CGD B:HEM801 4.0 64.3 1.0
CAD B:HEM801 4.0 47.9 1.0
C3D B:HEM801 4.0 42.5 1.0
C15 B:V80803 4.1 85.4 1.0
CZ B:PHE584 4.1 40.6 1.0
C2D B:HEM801 4.2 39.7 1.0
O2D B:HEM801 4.2 65.6 1.0
CG2 B:VAL567 4.3 35.3 1.0
CMD B:HEM801 4.3 37.1 1.0
CB B:VAL567 4.5 34.1 1.0
C4D B:HEM801 4.7 43.0 1.0
OH B:TYR706 4.8 85.6 1.0
CE1 B:PHE584 4.8 33.5 1.0
O1D B:HEM801 4.8 59.5 1.0
C17 B:V80803 4.9 94.2 1.0
C1D B:HEM801 4.9 45.8 1.0
C09 B:V80803 4.9 58.3 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 18:46:17 2024

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