Fluorine in PDB 8fgr: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-2,3-Difluorophenethyl)-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-(5-(2-Aminoethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 8fgr 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) 48.60 / 1.98
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.783, 150.897, 107.428, 90, 90.6, 90
R / Rfree (%) 20.8 / 26.3

Other elements in 8fgr:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms
Zinc (Zn) 2 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-(5-(2-Aminoethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine (pdb code 8fgr). 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-(5-(2-Aminoethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 8fgr:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 8fgr

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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-(5-(2-Aminoethyl)-2,3-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F511

b:95.2
occ:1.00
 F15 A:XVZ511 0.0 95.2 1.0
C15 A:XVZ511 1.3 85.5 1.0
C16 A:XVZ511 2.4 74.6 1.0
C14 A:XVZ511 2.4 80.8 1.0
O2D A:HEM501 2.4 76.9 1.0
F16 A:XVZ511 2.7 71.4 1.0
O A:HOH685 3.3 55.0 1.0
O A:HOH686 3.6 45.6 1.0
CGD A:HEM501 3.6 80.0 1.0
C11 A:XVZ511 3.6 66.0 1.0
C13 A:XVZ511 3.6 76.0 1.0
C12 A:XVZ511 4.1 70.0 1.0
CBD A:HEM501 4.2 74.9 1.0
CE1 A:TYR475 4.3 67.0 1.0
O2A A:HEM501 4.5 80.1 1.0
O1D A:HEM501 4.6 88.7 1.0
CG1 A:VAL336 4.7 58.9 1.0
SD A:MET339 4.9 53.5 1.0
OD1 A:ASN338 4.9 76.6 1.0
C17 A:XVZ511 4.9 78.9 1.0
C09 A:XVZ511 4.9 60.3 1.0
OH A:TYR475 4.9 71.7 1.0

Fluorine binding site 2 out of 8 in 8fgr

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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-(5-(2-Aminoethyl)-2,3-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F511

b:71.4
occ:1.00
 F16 A:XVZ511 0.0 71.4 1.0
C16 A:XVZ511 1.3 74.6 1.0
C15 A:XVZ511 2.3 85.5 1.0
C11 A:XVZ511 2.4 66.0 1.0
F15 A:XVZ511 2.7 95.2 1.0
C09 A:XVZ511 2.9 60.3 1.0
CG2 A:VAL336 3.0 42.4 1.0
C08 A:XVZ511 3.2 60.7 1.0
O2D A:HEM501 3.3 76.9 1.0
CBD A:HEM501 3.5 74.9 1.0
O A:HOH685 3.6 55.0 1.0
CG1 A:VAL336 3.6 58.9 1.0
C14 A:XVZ511 3.6 80.8 1.0
C12 A:XVZ511 3.6 70.0 1.0
CGD A:HEM501 3.9 80.0 1.0
CB A:VAL336 3.9 53.8 1.0
C13 A:XVZ511 4.1 76.0 1.0
C06 A:XVZ511 4.2 55.9 1.0
C05 A:XVZ511 4.3 55.9 1.0
O2A A:HEM501 4.4 80.1 1.0
SD A:MET339 4.7 53.5 1.0
NE2 A:GLN247 4.8 56.5 1.0
CAD A:HEM501 4.9 69.6 1.0
CZ A:PHE353 5.0 47.8 1.0

Fluorine binding site 3 out of 8 in 8fgr

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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-(5-(2-Aminoethyl)-2,3-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:57.8
occ:1.00
 F15 B:XVZ501 0.0 57.8 1.0
C15 B:XVZ501 1.3 57.0 1.0
C16 B:XVZ501 2.4 51.1 1.0
C14 B:XVZ501 2.4 50.3 1.0
F16 B:XVZ501 2.7 51.0 1.0
O1D B:HEM502 2.8 53.7 1.0
CGD B:HEM502 3.2 53.4 1.0
C13 B:XVZ501 3.6 51.4 1.0
C11 B:XVZ501 3.6 43.1 1.0
O2D B:HEM502 3.7 54.9 1.0
O B:HOH709 3.8 43.1 1.0
CE1 B:TYR475 4.0 37.7 1.0
CBD B:HEM502 4.1 46.6 1.0
C12 B:XVZ501 4.1 54.7 1.0
O2A B:HEM502 4.5 58.4 1.0
OH B:TYR475 4.5 47.0 1.0
CZ B:TYR475 4.8 44.5 1.0
C17 B:XVZ501 4.9 53.7 1.0
C09 B:XVZ501 4.9 32.1 1.0
CD1 B:TYR475 4.9 41.2 1.0

Fluorine binding site 4 out of 8 in 8fgr

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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-(5-(2-Aminoethyl)-2,3-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:51.0
occ:1.00
 F16 B:XVZ501 0.0 51.0 1.0
C16 B:XVZ501 1.3 51.1 1.0
C15 B:XVZ501 2.3 57.0 1.0
C11 B:XVZ501 2.4 43.1 1.0
F15 B:XVZ501 2.7 57.8 1.0
C09 B:XVZ501 2.9 32.1 1.0
CG2 B:VAL336 3.0 26.7 1.0
C08 B:XVZ501 3.2 33.2 1.0
O2D B:HEM502 3.3 54.9 1.0
CGD B:HEM502 3.4 53.4 1.0
C14 B:XVZ501 3.6 50.3 1.0
C12 B:XVZ501 3.6 54.7 1.0
CBD B:HEM502 3.7 46.6 1.0
O1D B:HEM502 3.9 53.7 1.0
O B:HOH709 3.9 43.1 1.0
CG1 B:VAL336 4.0 22.9 1.0
CB B:VAL336 4.0 25.5 1.0
C13 B:XVZ501 4.1 51.4 1.0
C06 B:XVZ501 4.3 37.7 1.0
C05 B:XVZ501 4.3 32.9 1.0
O2A B:HEM502 4.6 58.4 1.0
SD B:MET339 4.9 34.7 1.0
CAD B:HEM502 4.9 38.8 1.0
C3D B:HEM502 5.0 29.4 1.0

Fluorine binding site 5 out of 8 in 8fgr

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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-(5-(2-Aminoethyl)-2,3-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 5 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F503

b:90.9
occ:1.00
 F15 C:XVZ503 0.0 90.9 1.0
C15 C:XVZ503 1.3 82.0 1.0
O2D C:HEM501 2.2 62.7 1.0
C16 C:XVZ503 2.4 72.2 1.0
C14 C:XVZ503 2.4 81.6 1.0
O C:HOH640 2.5 46.7 1.0
F16 C:XVZ503 2.7 70.3 1.0
CGD C:HEM501 3.3 68.0 1.0
O C:HOH713 3.4 48.5 1.0
C13 C:XVZ503 3.6 82.7 1.0
C11 C:XVZ503 3.6 72.3 1.0
CBD C:HEM501 4.0 58.0 1.0
C12 C:XVZ503 4.1 82.0 1.0
CE1 C:TYR475 4.1 57.9 1.0
O1D C:HEM501 4.3 80.9 1.0
OH C:TYR475 4.8 59.4 1.0
SD C:MET339 4.8 49.6 1.0
C17 C:XVZ503 4.9 75.6 1.0
C09 C:XVZ503 4.9 67.1 1.0
O2A C:HEM501 4.9 68.6 1.0
CG1 C:VAL336 4.9 48.2 1.0
CD1 C:TYR475 4.9 54.8 1.0
CZ C:TYR475 5.0 59.0 1.0

Fluorine binding site 6 out of 8 in 8fgr

Go back to Fluorine Binding Sites List in 8fgr
Fluorine binding site 6 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-2,3-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 6 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F503

b:70.3
occ:1.00
 F16 C:XVZ503 0.0 70.3 1.0
C16 C:XVZ503 1.3 72.2 1.0
C15 C:XVZ503 2.3 82.0 1.0
C11 C:XVZ503 2.4 72.3 1.0
F15 C:XVZ503 2.7 90.9 1.0
C09 C:XVZ503 2.9 67.1 1.0
CG2 C:VAL336 3.0 41.7 1.0
C08 C:XVZ503 3.0 61.7 1.0
O2D C:HEM501 3.3 62.7 1.0
CBD C:HEM501 3.4 58.0 1.0
CGD C:HEM501 3.6 68.0 1.0
C14 C:XVZ503 3.6 81.6 1.0
C12 C:XVZ503 3.6 82.0 1.0
CG1 C:VAL336 3.8 48.2 1.0
O C:HOH640 3.9 46.7 1.0
CB C:VAL336 4.0 49.1 1.0
C13 C:XVZ503 4.1 82.7 1.0
C06 C:XVZ503 4.1 51.5 1.0
C05 C:XVZ503 4.2 47.1 1.0
O1D C:HEM501 4.6 80.9 1.0
NE2 C:GLN247 4.8 45.1 1.0
SD C:MET339 4.8 49.6 1.0
O2A C:HEM501 4.8 68.6 1.0
CAD C:HEM501 4.8 45.1 1.0

Fluorine binding site 7 out of 8 in 8fgr

Go back to Fluorine Binding Sites List in 8fgr
Fluorine binding site 7 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-2,3-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 7 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F503

b:64.3
occ:1.00
 F15 D:XVZ503 0.0 64.3 1.0
C15 D:XVZ503 1.3 62.0 1.0
C14 D:XVZ503 2.4 58.9 1.0
C16 D:XVZ503 2.4 61.5 1.0
F16 D:XVZ503 2.7 64.2 1.0
O2D D:HEM501 2.8 52.9 1.0
CGD D:HEM501 3.3 58.0 1.0
C13 D:XVZ503 3.6 62.5 1.0
C11 D:XVZ503 3.6 51.9 1.0
O D:HOH670 3.9 44.7 1.0
CBD D:HEM501 3.9 32.5 1.0
O1D D:HEM501 3.9 62.4 1.0
CE1 D:TYR475 4.1 45.7 1.0
C12 D:XVZ503 4.1 59.0 1.0
O D:HOH733 4.4 37.4 1.0
O2A D:HEM501 4.5 47.7 1.0
OH D:TYR475 4.7 44.3 1.0
C17 D:XVZ503 4.9 60.7 1.0
CZ D:TYR475 4.9 47.0 1.0
CD1 D:TYR475 4.9 39.5 1.0
C09 D:XVZ503 4.9 41.4 1.0
C18 D:XVZ503 5.0 67.3 1.0

Fluorine binding site 8 out of 8 in 8fgr

Go back to Fluorine Binding Sites List in 8fgr
Fluorine binding site 8 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-2,3-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 8 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F503

b:64.2
occ:1.00
 F16 D:XVZ503 0.0 64.2 1.0
C16 D:XVZ503 1.3 61.5 1.0
C15 D:XVZ503 2.4 62.0 1.0
C11 D:XVZ503 2.4 51.9 1.0
F15 D:XVZ503 2.7 64.3 1.0
C09 D:XVZ503 2.8 41.4 1.0
CG2 D:VAL336 2.9 20.8 1.0
C08 D:XVZ503 3.1 36.9 1.0
CBD D:HEM501 3.5 32.5 1.0
CGD D:HEM501 3.6 58.0 1.0
C14 D:XVZ503 3.6 58.9 1.0
C12 D:XVZ503 3.6 59.0 1.0
O D:HOH670 3.7 44.7 1.0
O1D D:HEM501 3.8 62.4 1.0
CG1 D:VAL336 3.9 32.5 1.0
CB D:VAL336 4.0 23.1 1.0
O2D D:HEM501 4.1 52.9 1.0
C13 D:XVZ503 4.1 62.5 1.0
C06 D:XVZ503 4.2 39.1 1.0
C05 D:XVZ503 4.3 31.9 1.0
O2A D:HEM501 4.6 47.7 1.0
O D:HOH733 4.7 37.4 1.0
CAD D:HEM501 4.8 30.4 1.0
SD D:MET339 4.9 34.2 1.0
C3D D:HEM501 4.9 42.2 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 18:56:25 2024

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