Fluorine in PDB 8fgf: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine, PDB code: 8fgf 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) 37.93 / 1.83
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.397, 121.94, 164.895, 90, 90, 90
R / Rfree (%) 17.6 / 21.3

Other elements in 8fgf:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine (pdb code 8fgf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine, PDB code: 8fgf:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8fgf

Go back to Fluorine Binding Sites List in 8fgf
Fluorine binding site 1 out of 6 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:89.5
occ:1.00
 F11 A:XVO803 0.0 89.5 1.0
C11 A:XVO803 1.3 87.8 1.0
C12 A:XVO803 2.3 90.1 1.0
C16 A:XVO803 2.4 77.6 1.0
F12 A:XVO803 2.7 82.0 1.0
C08 A:XVO803 2.7 53.0 1.0
CB A:PRO570 3.4 18.1 1.0
CA A:PRO570 3.5 25.5 1.0
OH A:TYR593 3.6 29.5 1.0
C13 A:XVO803 3.6 93.0 1.0
C15 A:XVO803 3.6 86.4 1.0
CG A:GLN483 3.8 37.0 1.0
N A:ALA571 4.0 28.3 1.0
C A:PRO570 4.1 30.2 1.0
C14 A:XVO803 4.1 91.2 1.0
CZ A:TYR593 4.1 29.7 1.0
O A:HOH904 4.2 41.1 1.0
C07 A:XVO803 4.3 42.2 1.0
CE2 A:TYR593 4.3 29.3 1.0
O A:HOH987 4.5 30.4 1.0
OH A:TYR567 4.6 40.8 1.0
O A:HOH1165 4.6 44.7 1.0
CB A:GLN483 4.6 30.5 1.0
C06 A:XVO803 4.7 35.3 1.0
CD A:GLN483 4.7 63.4 1.0
CE1 A:TYR567 4.9 37.2 1.0
N A:PRO570 4.9 27.9 1.0
CG A:PRO570 4.9 22.4 1.0
N01 A:XVO803 4.9 27.2 1.0
O A:PRO570 5.0 28.4 1.0
CG2 A:VAL572 5.0 26.2 1.0
NE2 A:GLN483 5.0 67.2 1.0

Fluorine binding site 2 out of 6 in 8fgf

Go back to Fluorine Binding Sites List in 8fgf
Fluorine binding site 2 out of 6 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:82.0
occ:1.00
 F12 A:XVO803 0.0 82.0 1.0
C12 A:XVO803 1.3 90.1 1.0
C11 A:XVO803 2.4 87.8 1.0
C13 A:XVO803 2.4 93.0 1.0
F11 A:XVO803 2.7 89.5 1.0
OH A:TYR567 3.0 40.8 1.0
CD A:ARG486 3.1 41.9 1.0
O A:HOH913 3.3 61.2 1.0
CG A:GLN483 3.3 37.0 1.0
O A:HOH904 3.5 41.1 1.0
CD A:GLN483 3.6 63.4 1.0
C16 A:XVO803 3.6 77.6 1.0
C14 A:XVO803 3.6 91.2 1.0
NE A:ARG486 3.7 49.0 1.0
OE1 A:GLN483 3.9 75.3 1.0
OH A:TYR593 3.9 29.5 1.0
CB A:GLN483 4.0 30.5 1.0
CZ A:ARG486 4.1 41.6 1.0
NH1 A:ARG486 4.1 33.0 1.0
C15 A:XVO803 4.1 86.4 1.0
NE2 A:GLN483 4.2 67.2 1.0
CZ A:TYR567 4.2 37.7 1.0
CG A:ARG486 4.4 43.7 1.0
CE1 A:TYR567 4.6 37.2 1.0
O A:ILE485 4.7 27.0 1.0
C08 A:XVO803 4.8 53.0 1.0
C17 A:XVO803 4.9 89.7 1.0
O A:HOH987 4.9 30.4 1.0

Fluorine binding site 3 out of 6 in 8fgf

Go back to Fluorine Binding Sites List in 8fgf
Fluorine binding site 3 out of 6 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:67.4
occ:0.59
 F11 B:XVO803 0.0 67.4 0.6
C11 B:XVO803 1.3 64.4 0.6
C16 B:XVO803 2.3 57.0 0.6
C12 B:XVO803 2.4 68.8 0.6
C08 B:XVO803 2.7 44.6 0.6
F12 B:XVO803 2.7 72.8 0.6
CBD B:HEM801 3.2 37.7 1.0
CG2 B:VAL572 3.3 32.8 1.0
C3D B:HEM801 3.4 31.7 1.0
CZ B:PHE589 3.4 31.6 1.0
C2D B:HEM801 3.4 27.6 1.0
C4D B:HEM801 3.6 31.5 1.0
C15 B:XVO803 3.6 60.2 0.6
C13 B:XVO803 3.6 67.0 0.6
C1D B:HEM801 3.7 31.4 1.0
CE1 B:PHE589 3.7 27.7 1.0
ND B:HEM801 3.8 26.9 1.0
CAD B:HEM801 3.9 36.2 1.0
CG1 B:VAL572 4.0 27.7 1.0
CB B:VAL572 4.0 30.4 1.0
CMD B:HEM801 4.1 24.3 1.0
C07 B:XVO803 4.1 39.6 0.6
C14 B:XVO803 4.1 61.9 0.6
SD B:MET575 4.1 60.3 1.0
CHA B:HEM801 4.3 29.6 1.0
C07 B:XVO803 4.3 39.6 0.4
C05 B:XVO803 4.4 34.4 0.4
C05 B:XVO803 4.4 34.5 0.6
CHD B:HEM801 4.5 27.2 1.0
CGD B:HEM801 4.5 50.6 1.0
CE2 B:PHE589 4.6 31.1 1.0
C06 B:XVO803 4.7 35.9 0.6
O2D B:HEM801 4.7 56.6 1.0
C06 B:XVO803 4.8 36.4 0.4

Fluorine binding site 4 out of 6 in 8fgf

Go back to Fluorine Binding Sites List in 8fgf
Fluorine binding site 4 out of 6 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:67.8
occ:0.41
 F11 B:XVO803 0.0 67.8 0.4
C11 B:XVO803 1.3 64.6 0.4
C16 B:XVO803 2.4 60.1 0.4
C12 B:XVO803 2.4 64.0 0.4
OE1 B:GLN483 2.4 82.8 0.5
F12 B:XVO803 2.7 63.7 0.4
C08 B:XVO803 2.7 45.3 0.4
OH B:TYR593 3.1 28.7 1.0
CB B:PRO570 3.2 27.9 1.0
CD B:GLN483 3.2 77.4 0.5
CA B:PRO570 3.4 26.1 1.0
O B:HOH918 3.6 44.5 1.0
C13 B:XVO803 3.6 64.2 0.4
C15 B:XVO803 3.6 63.6 0.4
CZ B:TYR593 3.6 31.9 1.0
NE2 B:GLN483 3.8 82.2 0.5
CE2 B:TYR593 3.9 26.7 1.0
C07 B:XVO803 4.0 39.6 0.4
N B:ALA571 4.1 27.7 1.0
C B:PRO570 4.1 31.4 1.0
C14 B:XVO803 4.1 64.2 0.4
CG B:GLN483 4.1 64.0 0.5
CG B:GLN483 4.2 64.0 0.5
OH B:TYR567 4.4 41.3 1.0
O B:HOH993 4.5 28.9 1.0
C06 B:XVO803 4.5 36.4 0.4
CE1 B:TYR567 4.5 32.4 1.0
CE1 B:TYR593 4.6 25.3 1.0
C07 B:XVO803 4.6 39.6 0.6
CG B:PRO570 4.7 26.7 1.0
N01 B:XVO803 4.7 33.1 0.4
N B:PRO570 4.7 26.5 1.0
C06 B:XVO803 4.8 35.9 0.6
O B:HOH990 4.8 50.5 1.0
CB B:GLN483 4.8 54.3 0.5
CB B:GLN483 4.8 54.1 0.5
N01 B:XVO803 4.9 32.8 0.6
CD2 B:TYR593 5.0 29.1 1.0
CD B:GLN483 5.0 72.7 0.5
CZ B:TYR567 5.0 34.3 1.0

Fluorine binding site 5 out of 6 in 8fgf

Go back to Fluorine Binding Sites List in 8fgf
Fluorine binding site 5 out of 6 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:72.8
occ:0.59
 F12 B:XVO803 0.0 72.8 0.6
C12 B:XVO803 1.3 68.8 0.6
C11 B:XVO803 2.4 64.4 0.6
C13 B:XVO803 2.4 67.0 0.6
SD B:MET575 2.6 60.3 1.0
F11 B:XVO803 2.7 67.4 0.6
CBD B:HEM801 3.2 37.7 1.0
CG B:MET575 3.3 45.2 1.0
O2D B:HEM801 3.5 56.6 1.0
C16 B:XVO803 3.6 57.0 0.6
C14 B:XVO803 3.6 61.9 0.6
CGD B:HEM801 3.6 50.6 1.0
CG1 B:VAL572 3.8 27.7 1.0
CE B:MET575 3.9 43.1 1.0
C15 B:XVO803 4.1 60.2 0.6
CE2 B:TYR711 4.1 48.9 1.0
CG2 B:VAL572 4.5 32.8 1.0
CAD B:HEM801 4.6 36.2 1.0
O1D B:HEM801 4.6 39.4 1.0
CB B:MET575 4.6 29.8 1.0
OD1 B:ASN574 4.7 36.3 1.0
CB B:VAL572 4.7 30.4 1.0
CD2 B:TYR711 4.8 46.3 1.0
CZ B:PHE589 4.8 31.6 1.0
C08 B:XVO803 4.8 44.6 0.6
C17 B:XVO803 4.9 64.1 0.6
CZ B:TYR711 4.9 61.7 1.0
C3D B:HEM801 4.9 31.7 1.0
C18 B:XVO803 5.0 59.6 0.6
OH B:TYR711 5.0 73.6 1.0

Fluorine binding site 6 out of 6 in 8fgf

Go back to Fluorine Binding Sites List in 8fgf
Fluorine binding site 6 out of 6 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:63.7
occ:0.41
 F12 B:XVO803 0.0 63.7 0.4
OE1 B:GLN483 1.0 82.8 0.5
C12 B:XVO803 1.3 64.0 0.4
CD B:GLN483 2.0 77.4 0.5
C13 B:XVO803 2.4 64.2 0.4
C11 B:XVO803 2.4 64.6 0.4
NE2 B:GLN483 2.5 82.2 0.5
OH B:TYR567 2.7 41.3 1.0
F11 B:XVO803 2.7 67.8 0.4
O B:HOH1015 2.9 75.1 1.0
CG B:GLN483 3.3 64.0 0.5
CG B:GLN483 3.4 64.0 0.5
O B:HOH918 3.6 44.5 1.0
C16 B:XVO803 3.6 60.1 0.4
C14 B:XVO803 3.6 64.2 0.4
CB B:GLN483 3.6 54.3 0.5
CB B:GLN483 3.7 54.1 0.5
CD B:GLN483 3.7 72.7 0.5
OE1 B:GLN483 3.7 74.4 0.5
OH B:TYR593 3.8 28.7 1.0
NE B:ARG486 3.8 54.2 1.0
CZ B:TYR567 3.8 34.3 1.0
CG B:ARG486 3.9 46.5 1.0
CD B:ARG486 4.1 47.8 1.0
CE1 B:TYR567 4.1 32.4 1.0
C15 B:XVO803 4.1 63.6 0.4
O B:ILE485 4.2 32.7 1.0
CZ B:ARG486 4.3 57.7 1.0
O B:HOH993 4.4 28.9 1.0
NE2 B:GLN483 4.7 68.3 0.5
NH2 B:ARG486 4.7 67.2 1.0
C08 B:XVO803 4.8 45.3 0.4
C17 B:XVO803 4.8 62.7 0.4
NH1 B:ARG486 5.0 48.1 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 18:47:14 2024

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