Fluorine in PDB 7uam: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl) Propyl)-4-Methylpyridin-2-Amine)

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl) Propyl)-4-Methylpyridin-2-Amine), PDB code: 7uam 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) 39.13 / 1.84
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 52.379, 117.663, 165.318, 90, 90.29, 90
R / Rfree (%) 17 / 20.7

Other elements in 7uam:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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
Iron (Fe) 4 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 (6-(3-(4,4-Difluoropiperidin-1-Yl) Propyl)-4-Methylpyridin-2-Amine) (pdb code 7uam). 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl) Propyl)-4-Methylpyridin-2-Amine), PDB code: 7uam:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 7uam

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Fluorine binding site 1 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F803

b:36.0
occ:1.00
 F17 A:M5L803 0.0 36.0 1.0
C14 A:M5L803 1.3 39.3 1.0
F18 A:M5L803 2.2 34.4 1.0
C13 A:M5L803 2.3 34.6 1.0
C15 A:M5L803 2.3 30.2 1.0
C12 A:M5L803 2.8 35.1 1.0
C16 A:M5L803 2.9 31.8 1.0
O A:HOH1053 2.9 37.5 1.0
O A:HOH1159 3.1 38.0 1.0
ND2 A:ASN574 3.4 32.9 1.0
N11 A:M5L803 3.5 32.4 1.0
OD1 A:ASN574 3.8 25.1 1.0
CG A:ASN574 4.0 31.1 1.0
C10 A:M5L803 4.5 31.7 1.0
O A:HOH1247 4.6 49.2 1.0

Fluorine binding site 2 out of 8 in 7uam

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Fluorine binding site 2 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F803

b:34.4
occ:1.00
 F18 A:M5L803 0.0 34.4 1.0
C14 A:M5L803 1.3 39.3 1.0
F17 A:M5L803 2.2 36.0 1.0
C13 A:M5L803 2.3 34.6 1.0
C15 A:M5L803 2.3 30.2 1.0
CE2 A:TYR711 3.4 31.7 1.0
CD2 A:TYR711 3.6 23.8 1.0
C12 A:M5L803 3.6 35.1 1.0
C16 A:M5L803 3.7 31.8 1.0
ND2 A:ASN574 3.8 32.9 1.0
O A:HOH1226 3.9 64.2 1.0
O2D A:HEM801 4.0 33.2 1.0
OD1 A:ASN574 4.1 25.1 1.0
N11 A:M5L803 4.1 32.4 1.0
CG A:ASN574 4.3 31.1 1.0
O A:HOH1079 4.5 29.4 1.0
CZ A:TYR711 4.6 39.2 1.0
O A:HOH1053 4.6 37.5 1.0
CG A:MET575 4.7 30.4 1.0
CGD A:HEM801 4.8 34.9 1.0
CG A:TYR711 4.9 28.1 1.0
SD A:MET575 4.9 31.1 1.0
O A:HOH1143 5.0 61.8 1.0

Fluorine binding site 3 out of 8 in 7uam

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Fluorine binding site 3 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F803

b:41.6
occ:1.00
 F17 B:M5L803 0.0 41.6 1.0
C14 B:M5L803 1.3 47.7 1.0
F18 B:M5L803 2.2 50.7 1.0
C13 B:M5L803 2.3 45.7 1.0
C15 B:M5L803 2.4 34.4 1.0
O B:HOH1004 2.7 37.3 1.0
C16 B:M5L803 2.9 32.8 1.0
C12 B:M5L803 3.0 32.1 1.0
O B:HOH1173 3.0 36.4 1.0
ND2 B:ASN574 3.4 34.9 1.0
N11 B:M5L803 3.5 32.1 1.0
OD1 B:ASN574 3.7 24.9 1.0
O B:HOH1150 3.9 57.1 1.0
CG B:ASN574 4.0 28.8 1.0
C10 B:M5L803 4.6 31.6 1.0
O B:HOH1248 4.7 50.4 1.0

Fluorine binding site 4 out of 8 in 7uam

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Fluorine binding site 4 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F803

b:50.7
occ:1.00
 F18 B:M5L803 0.0 50.7 1.0
C14 B:M5L803 1.3 47.7 1.0
F17 B:M5L803 2.2 41.6 1.0
C15 B:M5L803 2.3 34.4 1.0
C13 B:M5L803 2.3 45.7 1.0
CE2 B:TYR711 3.5 32.3 1.0
C16 B:M5L803 3.6 32.8 1.0
C12 B:M5L803 3.7 32.1 1.0
CD2 B:TYR711 3.7 30.0 1.0
ND2 B:ASN574 3.7 34.9 1.0
OD1 B:ASN574 3.9 24.9 1.0
O B:HOH1221 3.9 43.0 1.0
O B:HOH1150 4.1 57.1 1.0
N11 B:M5L803 4.1 32.1 1.0
CG B:ASN574 4.2 28.8 1.0
O2D B:HEM801 4.2 26.5 1.0
O B:HOH1004 4.4 37.3 1.0
O B:HOH1006 4.5 29.7 1.0
CG B:MET575 4.6 25.4 1.0
CZ B:TYR711 4.7 41.0 1.0
CGD B:HEM801 4.9 41.5 1.0
SD B:MET575 4.9 27.8 1.0

Fluorine binding site 5 out of 8 in 7uam

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Fluorine binding site 5 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F803

b:37.4
occ:1.00
 F17 C:M5L803 0.0 37.4 1.0
C14 C:M5L803 1.3 46.0 1.0
F18 C:M5L803 2.2 38.9 1.0
C15 C:M5L803 2.3 37.0 1.0
C13 C:M5L803 2.4 44.1 1.0
O C:HOH995 2.8 36.7 1.0
C16 C:M5L803 2.9 36.4 1.0
C12 C:M5L803 3.0 41.7 1.0
O C:HOH1165 3.2 35.3 1.0
ND2 C:ASN574 3.4 32.5 1.0
N11 C:M5L803 3.6 33.2 1.0
O C:HOH1197 3.8 64.3 1.0
OD1 C:ASN574 3.8 22.9 1.0
CG C:ASN574 4.0 26.6 1.0
C10 C:M5L803 4.6 33.4 1.0
O C:HOH1266 4.7 49.9 1.0

Fluorine binding site 6 out of 8 in 7uam

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Fluorine binding site 6 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F803

b:38.9
occ:1.00
 F18 C:M5L803 0.0 38.9 1.0
C14 C:M5L803 1.3 46.0 1.0
F17 C:M5L803 2.2 37.4 1.0
C13 C:M5L803 2.3 44.1 1.0
C15 C:M5L803 2.3 37.0 1.0
CE2 C:TYR711 3.3 29.5 1.0
CD2 C:TYR711 3.6 22.8 1.0
C16 C:M5L803 3.7 36.4 1.0
C12 C:M5L803 3.7 41.7 1.0
O C:HOH1250 3.8 36.4 1.0
ND2 C:ASN574 3.9 32.5 1.0
OD1 C:ASN574 4.0 22.9 1.0
O C:HOH1197 4.0 64.3 1.0
N11 C:M5L803 4.1 33.2 1.0
O2D C:HEM801 4.2 27.8 1.0
CG C:ASN574 4.3 26.6 1.0
O C:HOH995 4.5 36.7 1.0
CZ C:TYR711 4.5 40.3 1.0
O C:HOH996 4.6 29.8 1.0
CG C:MET575 4.6 28.1 1.0
CGD C:HEM801 4.7 39.5 1.0
SD C:MET575 4.9 30.7 1.0
OH C:TYR711 4.9 44.3 1.0
CG C:TYR711 4.9 30.9 1.0
O1D C:HEM801 5.0 33.0 1.0

Fluorine binding site 7 out of 8 in 7uam

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Fluorine binding site 7 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F804

b:36.5
occ:1.00
 F17 D:M5L804 0.0 36.5 1.0
C14 D:M5L804 1.3 35.7 1.0
F18 D:M5L804 2.2 33.6 1.0
C15 D:M5L804 2.3 29.9 1.0
C13 D:M5L804 2.3 29.5 1.0
C12 D:M5L804 2.8 35.2 1.0
C16 D:M5L804 2.9 32.0 1.0
O D:HOH937 3.0 34.3 1.0
O D:HOH1170 3.1 36.9 1.0
N11 D:M5L804 3.4 29.3 1.0
ND2 D:ASN574 3.4 31.2 1.0
OD1 D:ASN574 3.9 24.3 1.0
CG D:ASN574 4.1 27.4 1.0
O D:HOH1250 4.4 50.9 1.0
C10 D:M5L804 4.5 24.3 1.0

Fluorine binding site 8 out of 8 in 7uam

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Fluorine binding site 8 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F804

b:33.6
occ:1.00
 F18 D:M5L804 0.0 33.6 1.0
C14 D:M5L804 1.3 35.7 1.0
F17 D:M5L804 2.2 36.5 1.0
C13 D:M5L804 2.3 29.5 1.0
C15 D:M5L804 2.3 29.9 1.0
CE2 D:TYR711 3.3 25.2 1.0
CD2 D:TYR711 3.5 23.9 1.0
C12 D:M5L804 3.6 35.2 1.0
C16 D:M5L804 3.7 32.0 1.0
ND2 D:ASN574 3.9 31.2 1.0
O D:HOH1224 3.9 58.5 1.0
O2D D:HEM802 4.0 30.7 1.0
N11 D:M5L804 4.1 29.3 1.0
OD1 D:ASN574 4.1 24.3 1.0
CG D:ASN574 4.4 27.4 1.0
CZ D:TYR711 4.5 37.0 1.0
O D:HOH1004 4.6 30.3 1.0
O D:HOH937 4.6 34.3 1.0
CE D:MET341 4.7 62.7 1.0
CG D:MET575 4.8 28.3 1.0
CGD D:HEM802 4.8 28.6 1.0
CG D:TYR711 4.9 24.6 1.0
SD D:MET575 5.0 30.8 1.0
O D:HOH1160 5.0 49.2 1.0
OH D:TYR711 5.0 36.0 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 14:00:15 2024

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