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Chlorine in PDB 7tsn: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine

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

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-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-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine, PDB code: 7tsn 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) 49.02 / 2.08
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.784, 151.035, 107.412, 90, 90.66, 90
R / Rfree (%) 21.4 / 26.2

Other elements in 7tsn:

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

Fluorine (F) 8 atoms
Gadolinium (Gd) 4 atoms
Iron (Fe) 4 atoms
Zinc (Zn) 2 atoms

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 4 in 7tsn

Go back to Chlorine Binding Sites List in 7tsn
Chlorine binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl509

b:66.3
occ:1.00
 OH A:TYR357 2.9 44.0 1.0
O A:HOH607 2.9 58.5 1.0
ND2 A:ASN366 3.1 50.9 1.0
CE1 A:TYR357 3.5 43.7 1.0
OD1 A:ASN366 3.7 40.5 1.0
CZ A:TYR357 3.7 38.4 1.0
CG A:ASN366 3.8 43.3 1.0
OE1 A:GLN247 3.8 67.2 1.0
NH2 A:ARG250 3.8 69.9 1.0
OH A:TYR331 3.8 66.5 1.0
NE2 A:GLN247 4.2 75.3 1.0
CD A:GLN247 4.2 69.6 1.0
C12 A:K7U503 4.4 89.5 1.0
N11 A:K7U503 4.4 86.5 1.0
CZ2 A:TRP330 4.5 42.7 1.0
NE1 A:TRP330 4.5 41.8 1.0
OE1 A:GLU361 4.8 43.1 1.0
CD1 A:TYR357 4.8 38.2 1.0
CZ A:TYR331 4.8 56.0 1.0
CZ A:ARG250 4.8 69.2 1.0
CE2 A:TRP330 4.9 39.4 1.0

Chlorine binding site 2 out of 4 in 7tsn

Go back to Chlorine Binding Sites List in 7tsn
Chlorine binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl507

b:49.2
occ:1.00
 OH B:TYR357 2.8 29.7 1.0
O B:HOH723 3.0 33.6 1.0
ND2 B:ASN366 3.1 23.5 1.0
NE2 B:GLN247 3.2 33.1 1.0
O B:HOH609 3.2 33.5 1.0
CE1 B:TYR357 3.4 24.2 1.0
CZ B:TYR357 3.6 23.7 1.0
OD1 B:ASN366 3.7 30.4 1.0
CG B:ASN366 3.8 28.2 1.0
OH B:TYR331 3.9 30.6 1.0
NH1 B:ARG250 3.9 47.6 1.0
CD B:GLN247 4.0 31.5 1.0
OE1 B:GLN247 4.1 38.9 1.0
CZ2 B:TRP330 4.5 22.8 1.0
O B:HOH746 4.5 42.7 1.0
NE1 B:TRP330 4.7 29.9 1.0
N11 B:K7U503 4.7 71.8 1.0
CD1 B:TYR357 4.7 21.1 1.0
OE1 B:GLU361 4.8 29.8 1.0
C12 B:K7U503 4.8 81.7 1.0
CE2 B:TYR357 4.9 27.9 1.0
CZ B:ARG250 4.9 42.0 1.0
CZ B:TYR331 4.9 23.3 1.0
CE2 B:TRP330 4.9 26.5 1.0
CB B:GLU361 5.0 32.2 1.0

Chlorine binding site 3 out of 4 in 7tsn

Go back to Chlorine Binding Sites List in 7tsn
Chlorine binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl511

b:61.0
occ:1.00
 NE2 C:GLN247 3.0 49.3 1.0
OH C:TYR357 3.0 38.1 1.0
O C:HOH666 3.3 42.9 1.0
ND2 C:ASN366 3.5 27.2 1.0
CE1 C:TYR357 3.5 39.5 1.0
CZ C:TYR357 3.7 36.9 1.0
CD C:GLN247 3.9 48.7 1.0
OD1 C:ASN366 4.0 30.4 1.0
NH2 C:ARG250 4.0 54.5 1.0
OE1 C:GLN247 4.1 48.2 1.0
OH C:TYR331 4.1 52.0 1.0
CG C:ASN366 4.2 39.3 1.0
O C:HOH674 4.4 44.6 1.0
C14 C:K7U503 4.4 110.1 1.0
N11 C:K7U503 4.5 106.3 1.0
OE1 C:GLU361 4.7 34.2 1.0
C10 C:K7U503 4.8 91.8 1.0
CD1 C:TYR357 4.8 40.8 1.0
C09 C:K7U503 4.8 75.4 1.0
NE1 C:TRP330 4.8 37.6 1.0
CZ2 C:TRP330 4.9 37.5 1.0

Chlorine binding site 4 out of 4 in 7tsn

Go back to Chlorine Binding Sites List in 7tsn
Chlorine binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl507

b:44.9
occ:1.00
 O D:HOH708 2.7 36.9 1.0
O D:HOH744 2.8 40.4 1.0
OH D:TYR357 3.0 35.8 1.0
NE2 D:GLN247 3.1 40.5 1.0
ND2 D:ASN366 3.3 32.7 1.0
NH2 D:ARG250 3.6 50.4 1.0
CE1 D:TYR357 3.7 19.1 1.0
CZ D:TYR357 3.8 26.0 1.0
OD1 D:ASN366 3.8 36.8 1.0
OH D:TYR331 3.9 30.8 1.0
C14 D:K7U503 3.9 91.9 1.0
CG D:ASN366 4.0 35.5 1.0
CD D:GLN247 4.0 40.6 1.0
OE1 D:GLN247 4.0 51.9 1.0
O D:HOH742 4.4 41.4 1.0
N11 D:K7U503 4.4 82.7 1.0
CZ D:ARG250 4.6 45.7 1.0
OE1 D:GLU361 4.8 31.6 1.0
NE1 D:TRP330 4.8 32.0 1.0
CZ2 D:TRP330 4.8 34.9 1.0
C10 D:K7U503 4.9 62.0 1.0
CZ D:TYR331 4.9 26.4 1.0
C09 D:K7U503 4.9 50.1 1.0
CD1 D:TYR357 5.0 23.1 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: Tue Jul 30 04:49:00 2024

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