Fluorine in PDB 7uao: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine):
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine), PDB code: 7uao 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) 39.06 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.488, 152.846, 108.741, 90, 90.75, 90
R / Rfree (%) 20.1 / 24.6

Other elements in 7uao:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Chlorine (Cl) 5 atoms
Gadolinium (Gd) 4 atoms
Iron (Fe) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) (pdb code 7uao). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine), PDB code: 7uao:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 7uao

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Fluorine binding site 1 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:108.8
occ:1.00
 F17 A:M5L503 0.0 108.8 1.0
C14 A:M5L503 1.3 104.6 1.0
F18 A:M5L503 2.2 107.6 1.0
C15 A:M5L503 2.3 98.4 1.0
C13 A:M5L503 2.3 97.7 1.0
C16 A:M5L503 2.9 89.8 1.0
C12 A:M5L503 2.9 90.5 1.0
N11 A:M5L503 3.5 84.3 1.0
ND2 A:ASN338 3.6 73.0 1.0
OD1 A:ASN338 4.0 69.8 1.0
CB A:SER246 4.1 56.3 1.0
CG A:ASN338 4.2 68.5 1.0
OG A:SER246 4.6 68.9 1.0
C10 A:M5L503 4.6 69.9 1.0
O A:SER246 4.9 52.9 1.0

Fluorine binding site 2 out of 8 in 7uao

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Fluorine binding site 2 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:107.6
occ:1.00
 F18 A:M5L503 0.0 107.6 1.0
C14 A:M5L503 1.3 104.6 1.0
F17 A:M5L503 2.2 108.8 1.0
C13 A:M5L503 2.3 97.7 1.0
C15 A:M5L503 2.3 98.4 1.0
ND2 A:ASN338 3.6 73.0 1.0
C12 A:M5L503 3.7 90.5 1.0
C16 A:M5L503 3.7 89.8 1.0
OD1 A:ASN338 4.0 69.8 1.0
O2D A:HEM501 4.1 67.8 1.0
N11 A:M5L503 4.1 84.3 1.0
CE1 A:TYR475 4.1 61.0 1.0
CG A:ASN338 4.2 68.5 1.0
CD1 A:TYR475 4.3 55.3 1.0
O A:HOH703 4.4 54.4 1.0
CZ A:PHE105 4.6 68.7 1.0
CE2 A:PHE105 4.6 69.0 1.0
O A:HOH663 4.9 51.6 1.0

Fluorine binding site 3 out of 8 in 7uao

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Fluorine binding site 3 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:74.8
occ:1.00
 F17 B:M5L503 0.0 74.8 1.0
C14 B:M5L503 1.3 73.7 1.0
F18 B:M5L503 2.2 71.9 1.0
C15 B:M5L503 2.3 71.2 1.0
C13 B:M5L503 2.4 50.0 1.0
O B:HOH703 2.5 51.7 1.0
C16 B:M5L503 2.9 65.0 1.0
C12 B:M5L503 3.0 54.1 1.0
O B:HOH715 3.2 51.0 1.0
N11 B:M5L503 3.5 52.4 1.0
ND2 B:ASN338 3.8 48.2 1.0
OD1 B:ASN338 4.0 38.0 1.0
CG B:ASN338 4.3 34.9 1.0
C10 B:M5L503 4.5 49.7 1.0
CB B:SER246 4.7 35.5 1.0
O2D B:HEM501 4.7 54.6 1.0
O B:HOH767 4.9 53.6 1.0

Fluorine binding site 4 out of 8 in 7uao

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Fluorine binding site 4 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:71.9
occ:1.00
 F18 B:M5L503 0.0 71.9 1.0
C14 B:M5L503 1.3 73.7 1.0
F17 B:M5L503 2.2 74.8 1.0
C13 B:M5L503 2.3 50.0 1.0
C15 B:M5L503 2.3 71.2 1.0
CE1 B:TYR475 3.4 43.1 1.0
O B:HOH767 3.7 53.6 1.0
C16 B:M5L503 3.7 65.0 1.0
C12 B:M5L503 3.7 54.1 1.0
O2D B:HEM501 3.7 54.6 1.0
CD1 B:TYR475 3.8 38.6 1.0
ND2 B:ASN338 4.2 48.2 1.0
N11 B:M5L503 4.2 52.4 1.0
O B:HOH703 4.3 51.7 1.0
OD1 B:ASN338 4.3 38.0 1.0
CZ B:TYR475 4.4 46.3 1.0
CE1 B:PHE105 4.4 45.5 1.0
CZ B:PHE105 4.5 44.6 1.0
CG B:ASN338 4.7 34.9 1.0
OH B:TYR475 4.7 57.5 1.0
CGD B:HEM501 4.7 47.0 1.0
O B:HOH630 4.8 41.2 1.0

Fluorine binding site 5 out of 8 in 7uao

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Fluorine binding site 5 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F503

b:91.5
occ:1.00
 F17 C:M5L503 0.0 91.5 1.0
C14 C:M5L503 1.3 91.1 1.0
F18 C:M5L503 2.2 92.4 1.0
C15 C:M5L503 2.3 88.1 1.0
C13 C:M5L503 2.3 92.0 1.0
C16 C:M5L503 2.9 88.1 1.0
C12 C:M5L503 3.0 85.5 1.0
ND2 C:ASN338 3.4 61.6 1.0
N11 C:M5L503 3.5 79.0 1.0
OD1 C:ASN338 3.8 56.2 1.0
CG C:ASN338 4.0 53.3 1.0
CB C:SER246 4.5 46.0 1.0
C10 C:M5L503 4.6 68.5 1.0
O2D C:HEM501 4.7 74.2 1.0

Fluorine binding site 6 out of 8 in 7uao

Go back to Fluorine Binding Sites List in 7uao
Fluorine binding site 6 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F503

b:92.4
occ:1.00
 F18 C:M5L503 0.0 92.4 1.0
C14 C:M5L503 1.3 91.1 1.0
F17 C:M5L503 2.2 91.5 1.0
C15 C:M5L503 2.3 88.1 1.0
C13 C:M5L503 2.3 92.0 1.0
C16 C:M5L503 3.7 88.1 1.0
OD1 C:ASN338 3.7 56.2 1.0
C12 C:M5L503 3.7 85.5 1.0
ND2 C:ASN338 3.7 61.6 1.0
CE1 C:TYR475 3.8 55.6 1.0
O2D C:HEM501 3.9 74.2 1.0
CD1 C:TYR475 3.9 50.4 1.0
CG C:ASN338 4.1 53.3 1.0
N11 C:M5L503 4.1 79.0 1.0
O C:HOH623 4.6 42.7 1.0
CZ C:PHE105 4.6 64.1 1.0
CE2 C:PHE105 4.7 60.5 1.0
CG C:MET339 4.8 45.2 1.0
CZ C:TYR475 5.0 53.7 1.0

Fluorine binding site 7 out of 8 in 7uao

Go back to Fluorine Binding Sites List in 7uao
Fluorine binding site 7 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F503

b:91.3
occ:1.00
 F17 D:M5L503 0.0 91.3 1.0
C14 D:M5L503 1.3 85.8 1.0
F18 D:M5L503 2.2 88.7 1.0
C15 D:M5L503 2.3 79.4 1.0
C13 D:M5L503 2.3 77.9 1.0
C16 D:M5L503 2.8 80.1 1.0
C12 D:M5L503 2.9 74.2 1.0
O D:HOH735 3.2 40.6 1.0
N11 D:M5L503 3.4 68.2 1.0
ND2 D:ASN338 3.8 45.3 1.0
OD1 D:ASN338 4.1 39.0 1.0
CG D:ASN338 4.4 33.1 1.0
C10 D:M5L503 4.5 52.3 1.0
CB D:SER246 4.7 39.8 1.0
O2D D:HEM501 4.8 73.1 1.0

Fluorine binding site 8 out of 8 in 7uao

Go back to Fluorine Binding Sites List in 7uao
Fluorine binding site 8 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F503

b:88.7
occ:1.00
 F18 D:M5L503 0.0 88.7 1.0
C14 D:M5L503 1.3 85.8 1.0
F17 D:M5L503 2.2 91.3 1.0
C15 D:M5L503 2.3 79.4 1.0
C13 D:M5L503 2.4 77.9 1.0
CE1 D:TYR475 3.5 43.9 1.0
C16 D:M5L503 3.6 80.1 1.0
C12 D:M5L503 3.7 74.2 1.0
CD1 D:TYR475 3.9 36.3 1.0
O2D D:HEM501 4.0 73.1 1.0
ND2 D:ASN338 4.1 45.3 1.0
N11 D:M5L503 4.1 68.2 1.0
OD1 D:ASN338 4.3 39.0 1.0
CZ D:TYR475 4.6 49.5 1.0
CGD D:HEM501 4.6 64.6 1.0
CG D:ASN338 4.6 33.1 1.0
CE1 D:PHE105 4.7 51.6 1.0
CZ D:PHE105 4.7 45.6 1.0
O D:HOH724 4.9 34.6 1.0
CG D:MET339 4.9 32.6 1.0
O1D D:HEM501 4.9 66.6 1.0
OH D:TYR475 5.0 48.8 1.0

Reference:

D.Vasu, H.Li, C.D.Hardy, T.L.Poulos, R.B.Silverman. 2-Aminopyridines with A Shortened Amino Sidechain As Potent, Selective, and Highly Permeable Human Neuronal Nitric Oxide Synthase Inhibitors. Bioorg.Med.Chem. V. 69 16878 2022.
ISSN: ESSN 1464-3391
PubMed: 35772285
DOI: 10.1016/J.BMC.2022.116878
Page generated: Fri Aug 2 14:00:51 2024

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