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Fluorine in PDB 6av6: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-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-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine, PDB code: 6av6 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 / 2.08
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.643, 152.780, 108.882, 90.00, 90.78, 90.00
R / Rfree (%) 19.4 / 23.9

Other elements in 6av6:

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

Zinc (Zn) 2 atoms
Iron (Fe) 4 atoms
Gadolinium (Gd) 4 atoms
Chlorine (Cl) 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-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine (pdb code 6av6). 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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine, PDB code: 6av6:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6av6

Go back to Fluorine Binding Sites List in 6av6
Fluorine binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-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-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:0.2
occ:1.00
 F13 A:W68502 0.0 0.2 1.0
C13 A:W68502 1.3 0.9 1.0
C12 A:W68502 2.4 0.5 1.0
C14 A:W68502 2.4 0.8 1.0
O2A A:HEM501 3.3 90.5 1.0
C11 A:W68502 3.6 0.4 1.0
C15 A:W68502 3.6 0.9 1.0
CGA A:HEM501 4.0 94.4 1.0
C16 A:W68502 4.1 0.6 1.0
O1A A:HEM501 4.2 99.8 1.0
CL A:CL507 4.6 67.6 1.0
NH1 A:ARG372 4.9 57.1 1.0
C09 A:W68502 4.9 98.0 1.0
C17 A:W68502 4.9 0.5 1.0
OD1 A:ASN366 5.0 51.6 1.0
C18 A:W68502 5.0 0.9 1.0

Fluorine binding site 2 out of 4 in 6av6

Go back to Fluorine Binding Sites List in 6av6
Fluorine binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-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-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F504

b:0.9
occ:1.00
 F13 B:W68504 0.0 0.9 1.0
C13 B:W68504 1.3 0.4 1.0
C14 B:W68504 2.4 97.6 1.0
C12 B:W68504 2.4 94.0 1.0
O B:HOH676 2.6 43.3 1.0
O B:HOH652 3.3 43.0 1.0
C15 B:W68504 3.6 88.0 1.0
CL B:CL507 3.6 50.0 1.0
C11 B:W68504 3.7 77.2 1.0
O B:HOH702 3.9 41.4 1.0
NE2 B:GLN247 4.0 32.6 1.0
O B:HOH682 4.0 52.3 1.0
C16 B:W68504 4.1 82.4 1.0
O2A B:HEM502 4.1 86.0 1.0
OD1 B:ASN366 4.5 37.0 1.0
NH1 B:ARG372 4.8 34.5 1.0
C17 B:W68504 4.9 73.2 1.0
C09 B:W68504 4.9 56.4 1.0
C08 B:W68504 5.0 40.0 1.0

Fluorine binding site 3 out of 4 in 6av6

Go back to Fluorine Binding Sites List in 6av6
Fluorine binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-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-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F503

b:0.4
occ:1.00
 F13 C:W68503 0.0 0.4 1.0
C13 C:W68503 1.3 99.8 1.0
C14 C:W68503 2.4 91.4 1.0
C12 C:W68503 2.4 0.4 1.0
C15 C:W68503 3.6 91.2 1.0
C11 C:W68503 3.7 92.7 1.0
O2A C:HEM501 3.8 81.8 1.0
C16 C:W68503 4.1 96.3 1.0
CL C:CL507 4.3 61.6 1.0
NH1 C:ARG372 4.5 38.0 1.0
OD1 C:ASN366 4.7 53.0 1.0
CGA C:HEM501 4.8 89.8 1.0
C17 C:W68503 4.9 83.3 1.0
O C:HOH650 4.9 47.5 1.0
C09 C:W68503 4.9 78.8 1.0
NE2 C:GLN247 4.9 53.2 1.0

Fluorine binding site 4 out of 4 in 6av6

Go back to Fluorine Binding Sites List in 6av6
Fluorine binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-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-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F503

b:0.4
occ:1.00
 F13 D:W68503 0.0 0.4 1.0
C13 D:W68503 1.3 0.3 1.0
O D:HOH660 2.3 49.3 1.0
C14 D:W68503 2.4 92.7 1.0
C12 D:W68503 2.4 91.6 1.0
CL D:CL507 3.4 46.4 1.0
O D:HOH639 3.6 55.0 1.0
C15 D:W68503 3.6 92.9 1.0
O D:HOH692 3.6 57.5 1.0
C11 D:W68503 3.7 78.4 1.0
O D:HOH693 3.9 40.4 1.0
NE2 D:GLN247 3.9 42.9 1.0
C16 D:W68503 4.1 88.1 1.0
OD1 D:ASN366 4.4 39.7 1.0
O2A D:HEM501 4.5 80.5 1.0
NH1 D:ARG372 4.5 40.3 1.0
NH1 D:ARG250 4.7 51.3 1.0
NH2 D:ARG250 4.8 62.3 1.0
C17 D:W68503 4.9 89.6 1.0
C08 D:W68503 4.9 36.5 1.0
C09 D:W68503 4.9 56.1 1.0

Reference:

H.T.Do, H.Y.Wang, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with A Fluorobenzene Linker. J. Med. Chem. V. 60 9360 2017.
ISSN: ISSN 1520-4804
PubMed: 29091437
DOI: 10.1021/ACS.JMEDCHEM.7B01356
Page generated: Thu Aug 1 17:44:40 2024

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