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

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

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,5- Difluorophenethyl)-4-Methylpyridin-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-(3-(3-(Dimethylamino)Propyl)-2,5- Difluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ngb 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) 37.78 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.180, 122.510, 164.270, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 20.9

Other elements in 6ngb:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,5- Difluorophenethyl)-4-Methylpyridin-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-(3-(3-(Dimethylamino)Propyl)-2,5- Difluorophenethyl)-4-Methylpyridin-2-Amine (pdb code 6ngb). 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 6-(3-(3-(Dimethylamino)Propyl)-2,5- Difluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ngb:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6ngb

Go back to Fluorine Binding Sites List in 6ngb
Fluorine binding site 1 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,5- Difluorophenethyl)-4-Methylpyridin-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-(3-(3-(Dimethylamino)Propyl)-2,5- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:0.3
occ:1.00
 F12 A:KMJ803 0.0 0.3 1.0
C12 A:KMJ803 1.3 95.8 1.0
C13 A:KMJ803 2.3 0.9 1.0
C11 A:KMJ803 2.4 86.3 1.0
C17 A:KMJ803 2.8 97.5 1.0
C08 A:KMJ803 2.8 51.8 1.0
C09 A:KMJ803 2.9 61.7 1.0
C18 A:KMJ803 3.0 97.0 1.0
CG2 A:VAL572 3.0 29.4 1.0
C14 A:KMJ803 3.6 0.9 1.0
C16 A:KMJ803 3.7 95.1 1.0
C06 A:KMJ803 3.7 35.6 1.0
C19 A:KMJ803 3.8 98.9 1.0
C05 A:KMJ803 3.8 34.5 1.0
CBD A:HEM801 3.8 26.8 1.0
O2A A:HEM801 4.1 45.7 1.0
C15 A:KMJ803 4.1 98.8 1.0
CB A:VAL572 4.4 29.4 1.0
O2D A:HEM801 4.5 42.4 1.0
CHA A:HEM801 4.6 20.5 1.0
CBA A:HEM801 4.6 38.8 1.0
CG1 A:VAL572 4.7 26.4 1.0
C4D A:HEM801 4.7 29.9 1.0
CGD A:HEM801 4.7 36.7 1.0
C3D A:HEM801 4.8 28.2 1.0
CGA A:HEM801 4.9 48.6 1.0
O A:HOH1134 4.9 66.7 1.0
N01 A:KMJ803 5.0 28.9 1.0
CAD A:HEM801 5.0 28.0 1.0

Fluorine binding site 2 out of 4 in 6ngb

Go back to Fluorine Binding Sites List in 6ngb
Fluorine binding site 2 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,5- Difluorophenethyl)-4-Methylpyridin-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-(3-(3-(Dimethylamino)Propyl)-2,5- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:92.9
occ:1.00
 F15 A:KMJ803 0.0 92.9 1.0
C15 A:KMJ803 1.3 98.8 1.0
C14 A:KMJ803 2.4 0.9 1.0
C16 A:KMJ803 2.4 95.1 1.0
O A:HOH1134 3.4 66.7 1.0
C13 A:KMJ803 3.6 0.9 1.0
C11 A:KMJ803 3.6 86.3 1.0
O A:HOH1021 3.8 41.9 1.0
O A:HOH1206 3.9 42.5 1.0
OE1 A:GLN483 4.0 57.9 1.0
O A:HOH1141 4.1 50.5 1.0
C12 A:KMJ803 4.1 95.8 1.0
NH2 A:ARG486 4.3 54.8 1.0
O A:HOH1181 4.3 59.0 1.0
NH1 A:ARG486 4.5 43.4 1.0
CZ A:ARG486 4.5 50.5 1.0
O2A A:HEM801 4.6 45.7 1.0
O A:HOH1008 4.8 47.1 1.0
NH1 A:ARG608 4.8 36.6 1.0
C17 A:KMJ803 4.9 97.5 1.0
C09 A:KMJ803 4.9 61.7 1.0
O A:HOH1153 4.9 39.9 1.0

Fluorine binding site 3 out of 4 in 6ngb

Go back to Fluorine Binding Sites List in 6ngb
Fluorine binding site 3 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,5- Difluorophenethyl)-4-Methylpyridin-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-(3-(3-(Dimethylamino)Propyl)-2,5- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:96.6
occ:1.00
 F12 B:KMJ803 0.0 96.6 1.0
C12 B:KMJ803 1.3 99.8 1.0
C13 B:KMJ803 2.3 0.2 1.0
C11 B:KMJ803 2.4 93.0 1.0
C17 B:KMJ803 2.8 0.4 1.0
C08 B:KMJ803 2.8 55.7 1.0
C09 B:KMJ803 3.0 65.6 1.0
CG2 B:VAL572 3.4 28.0 1.0
C14 B:KMJ803 3.6 0.9 1.0
C19 B:KMJ803 3.6 0.5 1.0
C16 B:KMJ803 3.7 0.1 1.0
O2A B:HEM801 3.7 62.3 1.0
C18 B:KMJ803 3.8 1.0 1.0
CBD B:HEM801 4.0 33.5 1.0
C06 B:KMJ803 4.1 46.8 1.0
O2D B:HEM801 4.1 48.3 1.0
C15 B:KMJ803 4.1 0.9 1.0
CBA B:HEM801 4.2 40.5 1.0
C05 B:KMJ803 4.4 36.0 1.0
CGA B:HEM801 4.5 54.3 1.0
C21 B:KMJ803 4.5 0.9 1.0
N20 B:KMJ803 4.5 0.2 1.0
CGD B:HEM801 4.6 46.3 1.0
CB B:VAL572 4.7 32.6 1.0
C22 B:KMJ803 4.7 0.2 1.0
CG1 B:VAL572 4.8 31.0 1.0
CHA B:HEM801 5.0 30.4 1.0

Fluorine binding site 4 out of 4 in 6ngb

Go back to Fluorine Binding Sites List in 6ngb
Fluorine binding site 4 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,5- Difluorophenethyl)-4-Methylpyridin-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-(3-(3-(Dimethylamino)Propyl)-2,5- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:0.0
occ:1.00
 F15 B:KMJ803 0.0 0.0 1.0
C15 B:KMJ803 1.3 0.9 1.0
C14 B:KMJ803 2.4 0.9 1.0
C16 B:KMJ803 2.4 0.1 1.0
O B:HOH1033 3.2 67.2 1.0
O B:HOH1115 3.3 45.2 1.0
C13 B:KMJ803 3.6 0.2 1.0
C11 B:KMJ803 3.7 93.0 1.0
O B:HOH1011 3.7 44.3 1.0
NH1 B:ARG608 4.1 40.9 1.0
OD1 B:ASP602 4.1 47.6 1.0
C12 B:KMJ803 4.1 99.8 1.0
O B:HOH927 4.2 46.5 1.0
O2A B:HEM801 4.2 62.3 1.0
NH2 B:ARG486 4.3 62.9 1.0
NE2 B:GLN483 4.3 51.3 1.0
O B:HOH1016 4.4 49.3 1.0
C21 B:KMJ803 4.4 0.9 1.0
C17 B:KMJ803 4.9 0.4 1.0
C09 B:KMJ803 4.9 65.6 1.0

Reference:

H.T.Do, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having A 2-Aminopyridine Scaffold. J. Med. Chem. V. 62 2690 2019.
ISSN: ISSN 1520-4804
PubMed: 30802056
DOI: 10.1021/ACS.JMEDCHEM.8B02032
Page generated: Thu Aug 1 22:35:28 2024

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