Fluorine in PDB 8fge: Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride, PDB code: 8fge 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) 46.73 / 1.89
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 48.953, 113.846, 163.63, 90, 90, 90
R / Rfree (%) 20.9 / 24.8

Other elements in 8fge:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride also contains other interesting chemical elements:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride (pdb code 8fge). 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 R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride, PDB code: 8fge:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 8fge

Go back to Fluorine Binding Sites List in 8fge
Fluorine binding site 1 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride


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 R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:46.7
occ:1.00
 F08 A:XVA803 0.0 46.7 1.0
C07 A:XVA803 1.4 50.4 1.0
F09 A:XVA803 2.2 48.7 1.0
C04 A:XVA803 2.3 53.6 1.0
N A:GLY586 2.7 46.2 1.0
C03 A:XVA803 2.7 48.3 1.0
C A:SER585 3.1 40.4 1.0
C1C A:HEM801 3.2 47.4 1.0
CHC A:HEM801 3.2 52.9 1.0
CA A:GLY586 3.3 42.0 1.0
CA A:SER585 3.4 44.7 1.0
C2C A:HEM801 3.5 47.8 1.0
C05 A:XVA803 3.6 58.2 1.0
O A:PRO565 3.7 40.9 1.0
NC A:HEM801 3.7 42.7 1.0
O A:SER585 3.8 39.9 1.0
CMC A:HEM801 3.8 43.2 1.0
C4B A:HEM801 3.9 53.7 1.0
N A:SER585 4.0 46.6 1.0
C02 A:XVA803 4.1 49.2 1.0
CD1 A:PHE584 4.1 42.0 1.0
C3C A:HEM801 4.1 41.4 1.0
O A:PHE584 4.1 43.8 1.0
C4C A:HEM801 4.3 41.6 1.0
C A:GLY586 4.3 51.6 1.0
C A:PHE584 4.3 41.8 1.0
NB A:HEM801 4.4 47.9 1.0
CE1 A:PHE584 4.6 45.9 1.0
C A:PRO565 4.6 43.0 1.0
C06 A:XVA803 4.7 65.8 1.0
N A:TRP587 4.7 42.0 1.0
C3B A:HEM801 4.8 55.0 1.0
CB A:SER585 4.8 41.4 1.0
CG A:PRO565 4.9 47.2 1.0
N01 A:XVA803 4.9 50.6 1.0
N02 A:XVA803 4.9 50.7 1.0

Fluorine binding site 2 out of 4 in 8fge

Go back to Fluorine Binding Sites List in 8fge
Fluorine binding site 2 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride


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 R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:48.7
occ:1.00
 F09 A:XVA803 0.0 48.7 1.0
C07 A:XVA803 1.4 50.4 1.0
F08 A:XVA803 2.2 46.7 1.0
C04 A:XVA803 2.3 53.6 1.0
C05 A:XVA803 2.7 58.2 1.0
O A:PHE584 3.0 43.8 1.0
CD1 A:PHE584 3.2 42.0 1.0
CE1 A:PHE584 3.3 45.9 1.0
N A:VAL567 3.4 39.5 1.0
C03 A:XVA803 3.5 48.3 1.0
O A:PRO565 3.6 40.9 1.0
C A:PHE584 3.8 41.8 1.0
CA A:SER585 3.9 44.7 1.0
CB A:VAL567 3.9 48.6 1.0
CG2 A:VAL567 3.9 48.0 1.0
CA A:ALA566 3.9 42.4 1.0
C06 A:XVA803 4.0 65.8 1.0
C A:PRO565 4.0 43.0 1.0
N A:SER585 4.1 46.6 1.0
N A:ALA566 4.1 39.2 1.0
C A:ALA566 4.2 47.7 1.0
N A:GLY586 4.3 46.2 1.0
CA A:VAL567 4.3 50.6 1.0
CG A:PHE584 4.3 42.9 1.0
C A:SER585 4.3 40.4 1.0
CZ A:PHE584 4.5 45.0 1.0
C02 A:XVA803 4.6 49.2 1.0
F12 A:XVA803 4.6 105.2 1.0
NC A:HEM801 4.6 42.7 1.0
C1C A:HEM801 4.6 47.4 1.0
C4C A:HEM801 4.7 41.6 1.0
C2C A:HEM801 4.8 47.8 1.0
N01 A:XVA803 4.8 50.6 1.0
C3C A:HEM801 4.8 41.4 1.0
CA A:PHE584 4.9 36.5 1.0
CB A:PHE584 4.9 41.4 1.0
CB A:PRO565 4.9 41.8 1.0
C21 A:XVA803 5.0 73.2 1.0

Fluorine binding site 3 out of 4 in 8fge

Go back to Fluorine Binding Sites List in 8fge
Fluorine binding site 3 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride


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 R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:105.2
occ:1.00
 F12 A:XVA803 0.0 105.2 1.0
C12 A:XVA803 1.3 106.8 1.0
C11 A:XVA803 2.4 93.3 1.0
C13 A:XVA803 2.4 115.0 1.0
C22 A:XVA803 2.7 80.5 1.0
F13 A:XVA803 2.7 121.6 1.0
C4D A:HEM801 3.0 41.7 1.0
ND A:HEM801 3.2 41.8 1.0
C05 A:XVA803 3.2 58.2 1.0
C3D A:HEM801 3.3 39.8 1.0
CHA A:HEM801 3.4 49.2 1.0
C21 A:XVA803 3.5 73.2 1.0
C1D A:HEM801 3.6 43.1 1.0
C06 A:XVA803 3.6 65.8 1.0
C16 A:XVA803 3.6 93.5 1.0
CG2 A:VAL567 3.6 48.0 1.0
C14 A:XVA803 3.6 110.3 1.0
C2D A:HEM801 3.7 42.9 1.0
C1A A:HEM801 4.0 51.5 1.0
C04 A:XVA803 4.1 53.6 1.0
C15 A:XVA803 4.1 100.8 1.0
CAD A:HEM801 4.2 47.8 1.0
CBD A:HEM801 4.2 56.8 1.0
CE1 A:PHE584 4.2 45.9 1.0
CHD A:HEM801 4.4 33.4 1.0
NA A:HEM801 4.4 46.9 1.0
CZ A:PHE584 4.5 45.0 1.0
CB A:VAL567 4.5 48.6 1.0
C07 A:XVA803 4.5 50.4 1.0
FE A:HEM801 4.5 45.0 1.0
F09 A:XVA803 4.6 48.7 1.0
N01 A:XVA803 4.7 50.6 1.0
CMD A:HEM801 4.7 46.0 1.0
CBA A:HEM801 4.8 56.1 1.0
CG1 A:VAL567 4.9 48.6 1.0
C2A A:HEM801 4.9 51.5 1.0
C4C A:HEM801 5.0 41.6 1.0
NC A:HEM801 5.0 42.7 1.0

Fluorine binding site 4 out of 4 in 8fge

Go back to Fluorine Binding Sites List in 8fge
Fluorine binding site 4 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride


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 R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:121.6
occ:1.00
 F13 A:XVA803 0.0 121.6 1.0
C13 A:XVA803 1.3 115.0 1.0
C12 A:XVA803 2.4 106.8 1.0
C14 A:XVA803 2.4 110.3 1.0
F12 A:XVA803 2.7 105.2 1.0
SD A:MET570 2.7 58.7 1.0
CBD A:HEM801 3.1 56.8 1.0
C11 A:XVA803 3.6 93.3 1.0
C15 A:XVA803 3.6 100.8 1.0
CG1 A:VAL567 3.7 48.6 1.0
C3D A:HEM801 3.8 39.8 1.0
CZ A:PHE584 3.9 45.0 1.0
C2D A:HEM801 3.9 42.9 1.0
CAD A:HEM801 3.9 47.8 1.0
CG2 A:VAL567 4.0 48.0 1.0
CG A:MET570 4.0 47.8 1.0
CMD A:HEM801 4.1 46.0 1.0
C16 A:XVA803 4.1 93.5 1.0
CE A:MET570 4.1 51.1 1.0
CB A:VAL567 4.2 48.6 1.0
CGD A:HEM801 4.3 61.6 1.0
C4D A:HEM801 4.4 41.7 1.0
CE1 A:PHE584 4.5 45.9 1.0
C1D A:HEM801 4.6 43.1 1.0
C22 A:XVA803 4.8 80.5 1.0
C23 A:XVA803 4.9 97.1 1.0
ND A:HEM801 4.9 41.8 1.0
O1D A:HEM801 4.9 62.7 1.0
CE2 A:PHE584 4.9 40.5 1.0
CB A:MET570 5.0 47.1 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 18:47:05 2024

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