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Chlorine in PDB 7tso: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Propyl)-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)Propyl)-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)Propyl)-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)Propyl)-4-Methylpyridin- 2-Amine, PDB code: 7tso 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) 39.12 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.718, 153.491, 109.026, 90, 90.54, 90
R / Rfree (%) 22.1 / 27.3

Other elements in 7tso:

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

Fluorine (F) 8 atoms
Zinc (Zn) 2 atoms
Gadolinium (Gd) 4 atoms
Iron (Fe) 4 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)Propyl)-4-Methylpyridin- 2-Amine (pdb code 7tso). 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)Propyl)-4-Methylpyridin- 2-Amine, PDB code: 7tso:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7tso

Go back to Chlorine Binding Sites List in 7tso
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)Propyl)-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)Propyl)-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl509

b:72.4
occ:1.00
 OH A:TYR357 3.1 44.3 1.0
NE2 A:GLN247 3.3 60.8 1.0
ND2 A:ASN366 3.4 35.6 1.0
CE1 A:TYR357 3.5 42.9 1.0
CZ A:TYR357 3.8 37.0 1.0
OD1 A:ASN366 3.8 41.4 1.0
NH2 A:ARG250 3.9 72.5 1.0
CG A:ASN366 4.1 46.1 1.0
OE1 A:GLN247 4.1 55.8 1.0
OH A:TYR331 4.1 60.0 1.0
C10 A:K8F503 4.1 77.6 1.0
CD A:GLN247 4.2 61.0 1.0
OE1 A:GLU361 4.3 47.2 1.0
C08 A:K8F503 4.5 68.9 1.0
CD1 A:TYR357 4.8 38.2 1.0
CZ A:ARG250 4.8 76.7 1.0
NE1 A:TRP330 4.9 42.6 1.0
CZ2 A:TRP330 4.9 52.0 1.0
C12 A:K8F503 4.9 89.1 1.0
C09 A:K8F503 5.0 73.1 1.0

Chlorine binding site 2 out of 4 in 7tso

Go back to Chlorine Binding Sites List in 7tso
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)Propyl)-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)Propyl)-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl507

b:42.9
occ:1.00
 OH B:TYR357 2.8 30.4 1.0
O B:HOH607 3.2 27.9 1.0
ND2 B:ASN366 3.2 24.0 1.0
O B:HOH716 3.2 42.3 1.0
NE2 B:GLN247 3.4 33.0 1.0
CE1 B:TYR357 3.5 26.6 1.0
CZ B:TYR357 3.6 31.5 1.0
NH1 B:ARG250 3.8 65.7 1.0
OD1 B:ASN366 3.9 27.8 1.0
OH B:TYR331 4.0 33.7 1.0
CG B:ASN366 4.0 28.8 1.0
OE1 B:GLN247 4.0 26.1 1.0
CD B:GLN247 4.2 37.1 1.0
C08 B:K8F503 4.5 34.9 1.0
OE1 B:GLU361 4.7 36.0 1.0
CZ2 B:TRP330 4.7 24.5 1.0
NE1 B:TRP330 4.7 24.5 1.0
CD1 B:TYR357 4.7 21.6 1.0
C10 B:K8F503 4.8 56.5 1.0
O B:HOH734 4.9 37.2 1.0
CE2 B:TYR357 4.9 32.8 1.0

Chlorine binding site 3 out of 4 in 7tso

Go back to Chlorine Binding Sites List in 7tso
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)Propyl)-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)Propyl)-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl509

b:42.4
occ:1.00
 O C:HOH681 3.2 51.4 1.0
ND2 C:ASN366 3.3 32.1 1.0
OH C:TYR357 3.3 36.3 1.0
NE2 C:GLN247 3.3 54.6 1.0
CE1 C:TYR357 3.7 37.7 1.0
OD1 C:ASN366 3.9 44.8 1.0
CG C:ASN366 4.0 36.7 1.0
CZ C:TYR357 4.0 37.0 1.0
C10 C:K8F503 4.2 81.3 1.0
CD C:GLN247 4.3 50.7 1.0
OH C:TYR331 4.3 56.3 1.0
NH2 C:ARG250 4.3 72.7 1.0
OE1 C:GLN247 4.3 47.5 1.0
C08 C:K8F503 4.6 59.5 1.0
OE1 C:GLU361 4.7 39.0 1.0
C09 C:K8F503 4.9 71.9 1.0
CD1 C:TYR357 4.9 32.3 1.0

Chlorine binding site 4 out of 4 in 7tso

Go back to Chlorine Binding Sites List in 7tso
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)Propyl)-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)Propyl)-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl507

b:41.5
occ:1.00
 OH D:TYR357 2.9 28.7 1.0
O D:HOH704 2.9 46.2 1.0
O D:HOH634 3.0 33.9 1.0
NE2 D:GLN247 3.2 31.3 1.0
ND2 D:ASN366 3.2 25.3 1.0
CE1 D:TYR357 3.6 28.8 1.0
CZ D:TYR357 3.7 32.1 1.0
OD1 D:ASN366 3.8 31.3 1.0
OH D:TYR331 3.8 35.1 1.0
NH2 D:ARG250 3.9 46.2 1.0
CG D:ASN366 4.0 32.7 1.0
OE1 D:GLN247 4.1 36.3 1.0
CD D:GLN247 4.1 39.9 1.0
C10 D:K8F503 4.5 51.2 1.0
C08 D:K8F503 4.6 36.0 1.0
NE1 D:TRP330 4.8 35.8 1.0
CZ D:ARG250 4.8 53.0 1.0
CZ2 D:TRP330 4.8 29.6 1.0
OE1 D:GLU361 4.9 24.6 1.0
CZ D:TYR331 4.9 28.9 1.0
CD1 D:TYR357 4.9 22.6 1.0
C12 D:K8F503 5.0 78.5 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: Sun Jul 13 07:38:28 2025

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