Fluorine in PDB 8fgo: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-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-(Dimethylamino)Ethyl)-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-(Dimethylamino)Ethyl)-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-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 8fgo 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) 40.05 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.889, 153.487, 109.036, 90, 90.79, 90
R / Rfree (%) 18.8 / 22.7

Other elements in 8fgo:

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

Gadolinium (Gd) 4 atoms
Iron (Fe) 4 atoms
Chlorine (Cl) 4 atoms
Zinc (Zn) 2 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-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine (pdb code 8fgo). 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-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 8fgo:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 8fgo

Go back to Fluorine Binding Sites List in 8fgo
Fluorine binding site 1 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-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-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:125.2
occ:1.00
 F12 A:XVU503 0.0 125.2 1.0
C12 A:XVU503 1.3 116.8 1.0
C13 A:XVU503 2.4 116.4 1.0
C11 A:XVU503 2.4 104.0 1.0
NE2 A:GLN247 2.5 55.7 1.0
F13 A:XVU503 2.7 117.7 1.0
CL A:CL509 2.7 62.6 1.0
O A:HOH659 2.9 58.0 1.0
C09 A:XVU503 2.9 95.4 1.0
C08 A:XVU503 3.0 85.3 1.0
C14 A:XVU503 3.6 109.8 1.0
C16 A:XVU503 3.6 97.7 1.0
CD A:GLN247 3.8 52.5 1.0
O A:HOH638 4.1 54.9 1.0
C15 A:XVU503 4.1 102.4 1.0
C06 A:XVU503 4.1 72.9 1.0
O2A A:HEM501 4.2 64.2 1.0
OE1 A:GLU361 4.3 50.9 1.0
OE1 A:GLN247 4.6 49.4 1.0
CG A:GLN247 4.8 49.1 1.0
N01 A:XVU503 4.8 65.5 1.0
C05 A:XVU503 4.9 77.4 1.0
CG2 A:VAL336 4.9 46.5 1.0

Fluorine binding site 2 out of 8 in 8fgo

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

b:117.7
occ:1.00
 F13 A:XVU503 0.0 117.7 1.0
C13 A:XVU503 1.3 116.4 1.0
C14 A:XVU503 2.4 109.8 1.0
C12 A:XVU503 2.4 116.8 1.0
O A:HOH638 2.6 54.9 1.0
F12 A:XVU503 2.7 125.2 1.0
C15 A:XVU503 3.6 102.4 1.0
O A:HOH659 3.6 58.0 1.0
C11 A:XVU503 3.7 104.0 1.0
CL A:CL509 3.8 62.6 1.0
NE2 A:GLN247 4.0 55.7 1.0
C16 A:XVU503 4.1 97.7 1.0
O A:HOH622 4.2 40.6 1.0
O2A A:HEM501 4.3 64.2 1.0
NH1 A:ARG372 4.5 39.3 1.0
NH2 A:ARG250 4.6 72.0 1.0
OD1 A:ASN366 4.7 42.4 1.0
NH1 A:ARG250 4.7 71.5 1.0
C17 A:XVU503 4.9 102.0 1.0
C09 A:XVU503 4.9 95.4 1.0

Fluorine binding site 3 out of 8 in 8fgo

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

b:135.2
occ:1.00
 F12 B:XVU503 0.0 135.2 1.0
C12 B:XVU503 1.3 118.7 1.0
NE2 B:GLN247 2.2 45.8 1.0
C13 B:XVU503 2.3 120.5 1.0
C11 B:XVU503 2.4 92.8 1.0
F13 B:XVU503 2.7 126.9 1.0
C08 B:XVU503 2.9 58.5 1.0
C09 B:XVU503 2.9 73.9 1.0
CD B:GLN247 3.2 34.6 1.0
C14 B:XVU503 3.6 112.5 1.0
CL B:CL507 3.6 44.9 1.0
C16 B:XVU503 3.6 94.0 1.0
O B:HOH616 3.8 37.7 1.0
CG B:GLN247 3.8 18.9 1.0
CG2 B:VAL336 3.9 31.5 1.0
O B:HOH782 4.1 37.2 1.0
C15 B:XVU503 4.1 105.7 1.0
OE1 B:GLN247 4.1 27.7 1.0
C06 B:XVU503 4.1 58.8 1.0
C05 B:XVU503 4.6 61.6 1.0
O2A B:HEM501 4.7 45.8 1.0
O B:HOH658 4.7 33.4 1.0
NH1 B:ARG250 5.0 52.0 1.0

Fluorine binding site 4 out of 8 in 8fgo

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

b:126.9
occ:1.00
 F13 B:XVU503 0.0 126.9 1.0
C13 B:XVU503 1.3 120.5 1.0
C14 B:XVU503 2.3 112.5 1.0
C12 B:XVU503 2.4 118.7 1.0
F12 B:XVU503 2.7 135.2 1.0
NE2 B:GLN247 3.2 45.8 1.0
C15 B:XVU503 3.6 105.7 1.0
C11 B:XVU503 3.7 92.8 1.0
O B:HOH782 3.7 37.2 1.0
NH2 B:ARG250 3.8 49.5 1.0
O B:HOH658 3.8 33.4 1.0
C16 B:XVU503 4.1 94.0 1.0
CZ B:ARG250 4.2 51.3 1.0
NH1 B:ARG250 4.3 52.0 1.0
CD B:GLN247 4.4 34.6 1.0
CL B:CL507 4.6 44.9 1.0
CG B:GLN247 4.7 18.9 1.0
C18 B:XVU503 4.7 108.3 1.0
C17 B:XVU503 4.8 108.1 1.0
NE B:ARG250 4.9 54.0 1.0
C09 B:XVU503 4.9 73.9 1.0
O B:HOH616 5.0 37.7 1.0

Fluorine binding site 5 out of 8 in 8fgo

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

b:125.5
occ:1.00
 F12 C:XVU503 0.0 125.5 1.0
C12 C:XVU503 1.3 117.1 1.0
NE2 C:GLN247 2.2 53.0 1.0
C13 C:XVU503 2.3 117.0 1.0
C11 C:XVU503 2.4 101.2 1.0
F13 C:XVU503 2.7 123.4 1.0
C09 C:XVU503 2.9 92.5 1.0
C08 C:XVU503 2.9 80.4 1.0
CL C:CL509 3.3 49.7 1.0
CD C:GLN247 3.3 49.7 1.0
C14 C:XVU503 3.6 105.3 1.0
C16 C:XVU503 3.7 91.7 1.0
O C:HOH678 4.1 58.3 1.0
OE1 C:GLN247 4.1 41.9 1.0
CG C:GLN247 4.1 33.1 1.0
C06 C:XVU503 4.1 70.8 1.0
C15 C:XVU503 4.1 97.7 1.0
CG2 C:VAL336 4.3 35.9 1.0
O2A C:HEM501 4.6 51.7 1.0
C05 C:XVU503 4.7 70.7 1.0

Fluorine binding site 6 out of 8 in 8fgo

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

b:123.4
occ:1.00
 F13 C:XVU503 0.0 123.4 1.0
C13 C:XVU503 1.3 117.0 1.0
C14 C:XVU503 2.4 105.3 1.0
C12 C:XVU503 2.4 117.1 1.0
O C:HOH678 2.6 58.3 1.0
F12 C:XVU503 2.7 125.5 1.0
NE2 C:GLN247 3.1 53.0 1.0
C15 C:XVU503 3.6 97.7 1.0
C11 C:XVU503 3.7 101.2 1.0
C16 C:XVU503 4.1 91.7 1.0
NH1 C:ARG250 4.1 55.2 1.0
NH2 C:ARG250 4.2 61.3 1.0
CL C:CL509 4.2 49.7 1.0
CD C:GLN247 4.3 49.7 1.0
CZ C:ARG250 4.4 51.8 1.0
O C:HOH773 4.6 53.1 1.0
C18 C:XVU503 4.8 98.3 1.0
CG C:GLN247 4.8 33.1 1.0
C17 C:XVU503 4.8 97.9 1.0
O C:HOH617 4.9 39.0 1.0
C09 C:XVU503 4.9 92.5 1.0

Fluorine binding site 7 out of 8 in 8fgo

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

b:118.0
occ:1.00
 F12 D:XVU503 0.0 118.0 1.0
C12 D:XVU503 1.3 106.2 1.0
NE2 D:GLN247 2.2 47.9 1.0
C13 D:XVU503 2.4 106.7 1.0
C11 D:XVU503 2.4 86.5 1.0
F13 D:XVU503 2.7 109.3 1.0
C09 D:XVU503 2.9 73.9 1.0
C08 D:XVU503 3.1 53.7 1.0
CD D:GLN247 3.1 35.8 1.0
CG D:GLN247 3.5 23.5 1.0
CG2 D:VAL336 3.5 27.2 1.0
O D:HOH754 3.5 46.5 1.0
C16 D:XVU503 3.6 84.5 1.0
C14 D:XVU503 3.6 100.8 1.0
CL D:CL507 4.0 43.1 1.0
OE1 D:GLN247 4.0 33.0 1.0
C15 D:XVU503 4.1 96.2 1.0
C06 D:XVU503 4.1 55.4 1.0
O D:HOH637 4.2 37.5 1.0
C05 D:XVU503 4.6 54.9 1.0
CB D:VAL336 4.8 23.5 1.0
CB D:GLN247 5.0 27.6 1.0

Fluorine binding site 8 out of 8 in 8fgo

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

b:109.3
occ:1.00
 F13 D:XVU503 0.0 109.3 1.0
C13 D:XVU503 1.3 106.7 1.0
C14 D:XVU503 2.4 100.8 1.0
C12 D:XVU503 2.4 106.2 1.0
F12 D:XVU503 2.7 118.0 1.0
NE2 D:GLN247 3.0 47.9 1.0
O D:HOH705 3.2 58.7 1.0
O D:HOH754 3.4 46.5 1.0
C15 D:XVU503 3.6 96.2 1.0
C11 D:XVU503 3.7 86.5 1.0
NH1 D:ARG250 3.8 46.7 1.0
O D:HOH787 3.9 43.6 1.0
CD D:GLN247 4.0 35.8 1.0
C16 D:XVU503 4.1 84.5 1.0
CG D:GLN247 4.2 23.5 1.0
CZ D:ARG250 4.2 56.5 1.0
NH2 D:ARG250 4.5 52.2 1.0
OG D:SER246 4.6 35.7 1.0
CL D:CL507 4.7 43.1 1.0
C18 D:XVU503 4.8 92.2 1.0
C17 D:XVU503 4.9 96.1 1.0
C09 D:XVU503 4.9 73.9 1.0
NE D:ARG250 5.0 49.0 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 18:53:07 2024

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