Fluorine in PDB 8fgi: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-6-Methylpyrimidin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-6-Methylpyrimidin-2-Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-6-Methylpyrimidin-2-Amine, PDB code: 8fgi 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) 50.07 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.205, 122.555, 164.56, 90, 90, 90
R / Rfree (%) 16.3 / 20.5

Other elements in 8fgi:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-6-Methylpyrimidin-2-Amine also contains other interesting chemical elements:

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

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 4-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-6-Methylpyrimidin-2-Amine (pdb code 8fgi). 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-6-Methylpyrimidin-2-Amine, PDB code: 8fgi:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 8fgi

Go back to Fluorine Binding Sites List in 8fgi
Fluorine binding site 1 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:63.3
occ:1.00
 F11 A:V80803 0.0 63.3 1.0
C11 A:V80803 1.3 61.7 1.0
C16 A:V80803 2.3 59.1 1.0
C12 A:V80803 2.4 67.4 1.0
F12 A:V80803 2.7 64.7 1.0
C09 A:V80803 2.8 43.9 1.0
CG2 A:VAL572 3.2 26.6 1.0
C06 A:V80803 3.2 31.3 1.0
C05 A:V80803 3.3 28.2 1.0
C08 A:V80803 3.5 37.4 1.0
C15 A:V80803 3.6 71.1 1.0
C13 A:V80803 3.6 70.8 1.0
N01 A:V80803 3.7 21.3 1.0
CB A:PRO570 3.8 22.0 1.0
C04 A:V80803 3.8 28.1 1.0
NE2 A:GLN483 4.1 55.5 1.0
C14 A:V80803 4.1 75.6 1.0
N A:ALA571 4.1 27.0 1.0
CD A:GLN483 4.1 52.9 1.0
C A:PRO570 4.2 27.1 1.0
C02 A:V80803 4.2 27.2 1.0
N A:VAL572 4.2 25.9 1.0
N03 A:V80803 4.2 26.3 1.0
CA A:PRO570 4.3 27.3 1.0
OE1 A:GLN483 4.5 54.7 1.0
CB A:VAL572 4.5 25.3 1.0
CG A:GLN483 4.5 41.6 1.0
O A:PRO570 4.6 27.2 1.0
C07 A:V80803 4.6 24.4 1.0
C A:ALA571 4.7 34.0 1.0
CA A:VAL572 4.7 24.8 1.0
CA A:ALA571 4.9 29.1 1.0
OE1 A:GLU597 5.0 35.0 1.0
CG A:PRO570 5.0 23.7 1.0

Fluorine binding site 2 out of 4 in 8fgi

Go back to Fluorine Binding Sites List in 8fgi
Fluorine binding site 2 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:64.7
occ:1.00
 F12 A:V80803 0.0 64.7 1.0
C12 A:V80803 1.3 67.4 1.0
C11 A:V80803 2.4 61.7 1.0
C13 A:V80803 2.4 70.8 1.0
F11 A:V80803 2.7 63.3 1.0
OE1 A:GLN483 3.0 54.7 1.0
OH A:TYR593 3.1 36.3 1.0
CB A:PRO570 3.1 22.0 1.0
CD A:GLN483 3.3 52.9 1.0
NE2 A:GLN483 3.4 55.5 1.0
CE2 A:TYR593 3.5 26.5 1.0
CZ A:TYR593 3.5 30.5 1.0
CA A:PRO570 3.6 27.3 1.0
C16 A:V80803 3.6 59.1 1.0
C14 A:V80803 3.6 75.6 1.0
C15 A:V80803 4.1 71.1 1.0
C A:PRO570 4.3 27.1 1.0
N A:ALA571 4.4 27.0 1.0
CG A:GLN483 4.5 41.6 1.0
CD2 A:TYR593 4.5 22.9 1.0
CE1 A:TYR593 4.6 27.4 1.0
OH A:TYR567 4.6 44.2 1.0
CG A:PRO570 4.6 23.7 1.0
O A:HOH1049 4.7 26.0 1.0
CE1 A:TYR567 4.7 34.7 1.0
N A:PRO570 4.8 26.4 1.0
C09 A:V80803 4.9 43.9 1.0
C17 A:V80803 4.9 88.1 1.0

Fluorine binding site 3 out of 4 in 8fgi

Go back to Fluorine Binding Sites List in 8fgi
Fluorine binding site 3 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:88.2
occ:1.00
 F11 B:V80803 0.0 88.2 1.0
C11 B:V80803 1.3 81.8 1.0
C16 B:V80803 2.4 70.8 1.0
C12 B:V80803 2.4 87.5 1.0
F12 B:V80803 2.7 90.4 1.0
C09 B:V80803 2.8 50.8 1.0
CG2 B:VAL572 3.2 23.7 1.0
C06 B:V80803 3.4 37.3 1.0
C05 B:V80803 3.5 30.7 1.0
C08 B:V80803 3.6 45.0 1.0
C13 B:V80803 3.6 86.3 1.0
C15 B:V80803 3.6 76.9 1.0
NE2 B:GLN483 3.8 62.0 1.0
N01 B:V80803 3.8 32.6 1.0
CB B:PRO570 3.8 19.1 1.0
CD B:GLN483 3.9 59.3 1.0
C04 B:V80803 4.1 32.6 1.0
C14 B:V80803 4.1 83.5 1.0
N B:ALA571 4.3 27.8 1.0
C B:PRO570 4.3 29.6 1.0
OE1 B:GLN483 4.3 59.2 1.0
CG B:GLN483 4.3 46.1 1.0
C02 B:V80803 4.4 33.0 1.0
CA B:PRO570 4.4 24.2 1.0
N B:VAL572 4.4 30.9 1.0
N03 B:V80803 4.5 32.5 1.0
CB B:VAL572 4.6 28.2 1.0
CA B:VAL572 4.7 27.2 1.0
O B:PRO570 4.8 34.0 1.0
C B:ALA571 4.8 31.7 1.0
OE1 B:GLU597 4.8 35.6 1.0
C07 B:V80803 4.9 38.7 1.0

Fluorine binding site 4 out of 4 in 8fgi

Go back to Fluorine Binding Sites List in 8fgi
Fluorine binding site 4 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:90.4
occ:1.00
 F12 B:V80803 0.0 90.4 1.0
C12 B:V80803 1.3 87.5 1.0
C13 B:V80803 2.4 86.3 1.0
C11 B:V80803 2.4 81.8 1.0
F11 B:V80803 2.7 88.2 1.0
OE1 B:GLN483 2.8 59.2 1.0
OH B:TYR593 2.9 37.8 1.0
NE2 B:GLN483 3.1 62.0 1.0
CD B:GLN483 3.1 59.3 1.0
CB B:PRO570 3.3 19.1 1.0
O B:HOH902 3.4 54.2 1.0
CZ B:TYR593 3.4 32.9 1.0
CE2 B:TYR593 3.5 24.9 1.0
C16 B:V80803 3.6 70.8 1.0
C14 B:V80803 3.6 83.5 1.0
CA B:PRO570 3.8 24.2 1.0
C15 B:V80803 4.1 76.9 1.0
OH B:TYR567 4.3 43.9 1.0
CG B:GLN483 4.3 46.1 1.0
CE1 B:TYR593 4.6 30.2 1.0
C B:PRO570 4.6 29.6 1.0
CD2 B:TYR593 4.6 26.9 1.0
N B:ALA571 4.6 27.8 1.0
CE1 B:TYR567 4.7 33.2 1.0
CG B:PRO570 4.8 23.6 1.0
C17 B:V80803 4.8 91.2 1.0
C09 B:V80803 4.8 50.8 1.0
O B:HOH995 5.0 29.7 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 18:49:49 2024

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