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Chlorine in PDB 7tsk: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Prop-1-Yn-1-Yl)Pyridin-2- Amine

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

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Prop-1-Yn-1-Yl)Pyridin-2- Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Prop-1-Yn-1-Yl)Pyridin-2- Amine, PDB code: 7tsk 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) 36.40 / 2.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.745, 154.022, 109.19, 90, 90.49, 90
R / Rfree (%) 20.7 / 26.4

Other elements in 7tsk:

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

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 4-Methyl-6-(3-(Methylamino)Prop-1-Yn-1-Yl)Pyridin-2- Amine (pdb code 7tsk). 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 4-Methyl-6-(3-(Methylamino)Prop-1-Yn-1-Yl)Pyridin-2- Amine, PDB code: 7tsk:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7tsk

Go back to Chlorine Binding Sites List in 7tsk
Chlorine binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Prop-1-Yn-1-Yl)Pyridin-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 4-Methyl-6-(3-(Methylamino)Prop-1-Yn-1-Yl)Pyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl509

b:54.5
occ:1.00
 OH A:TYR357 3.0 46.3 1.0
O A:HOH670 3.0 57.6 1.0
ND2 A:ASN366 3.2 43.9 1.0
NE2 A:GLN247 3.3 48.5 1.0
CE1 A:TYR357 3.5 45.6 1.0
CZ A:TYR357 3.7 42.8 1.0
OD1 A:ASN366 4.0 53.6 1.0
C10 A:K9C503 4.0 54.0 1.0
OH A:TYR331 4.0 56.8 1.0
CG A:ASN366 4.0 51.4 1.0
CD A:GLN247 4.2 54.4 1.0
OE1 A:GLN247 4.2 61.8 1.0
NH2 A:ARG250 4.3 67.5 1.0
CZ2 A:TRP330 4.5 48.3 1.0
C09 A:K9C503 4.5 55.6 1.0
OE1 A:GLU361 4.6 68.3 1.0
NE1 A:TRP330 4.7 47.5 1.0
CD1 A:TYR357 4.7 45.8 1.0
CE2 A:TRP330 5.0 45.6 1.0

Chlorine binding site 2 out of 4 in 7tsk

Go back to Chlorine Binding Sites List in 7tsk
Chlorine binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Prop-1-Yn-1-Yl)Pyridin-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 4-Methyl-6-(3-(Methylamino)Prop-1-Yn-1-Yl)Pyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl507

b:45.2
occ:1.00
 OH B:TYR357 2.9 33.1 1.0
O B:HOH726 3.0 38.7 1.0
NE2 B:GLN247 3.2 32.0 1.0
O B:HOH626 3.2 36.6 1.0
ND2 B:ASN366 3.2 28.6 1.0
CE1 B:TYR357 3.5 32.5 1.0
CZ B:TYR357 3.6 33.0 1.0
OH B:TYR331 3.8 29.2 1.0
OD1 B:ASN366 4.0 37.6 1.0
CG B:ASN366 4.1 39.0 1.0
CD B:GLN247 4.1 36.4 1.0
OE1 B:GLN247 4.1 30.6 1.0
NH1 B:ARG250 4.2 48.4 1.0
C10 B:K9C503 4.3 40.4 1.0
CZ2 B:TRP330 4.5 27.5 1.0
C09 B:K9C503 4.6 37.5 1.0
O B:HOH728 4.6 33.9 1.0
NE1 B:TRP330 4.7 31.3 1.0
CD1 B:TYR357 4.8 26.1 1.0
OE1 B:GLU361 4.8 41.5 1.0
CZ B:TYR331 4.9 30.8 1.0
CE2 B:TRP330 5.0 33.0 1.0
CE2 B:TYR357 5.0 30.1 1.0

Chlorine binding site 3 out of 4 in 7tsk

Go back to Chlorine Binding Sites List in 7tsk
Chlorine binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Prop-1-Yn-1-Yl)Pyridin-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 4-Methyl-6-(3-(Methylamino)Prop-1-Yn-1-Yl)Pyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl508

b:50.4
occ:1.00
 OH C:TYR357 2.9 37.4 1.0
NE2 C:GLN247 3.3 41.2 1.0
ND2 C:ASN366 3.3 31.9 1.0
CE1 C:TYR357 3.5 45.5 1.0
O C:HOH654 3.6 46.1 1.0
CZ C:TYR357 3.7 36.9 1.0
OD1 C:ASN366 4.0 32.9 1.0
OH C:TYR331 4.0 53.7 1.0
C10 C:K9C503 4.0 57.9 1.0
CG C:ASN366 4.1 46.9 1.0
NH2 C:ARG250 4.2 57.2 1.0
CD C:GLN247 4.2 43.5 1.0
O C:HOH682 4.3 35.5 1.0
OE1 C:GLN247 4.4 39.2 1.0
C09 C:K9C503 4.4 53.0 1.0
NE1 C:TRP330 4.8 40.3 1.0
OE1 C:GLU361 4.8 38.0 1.0
CZ2 C:TRP330 4.8 45.2 1.0
CD1 C:TYR357 4.8 46.3 1.0

Chlorine binding site 4 out of 4 in 7tsk

Go back to Chlorine Binding Sites List in 7tsk
Chlorine binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Prop-1-Yn-1-Yl)Pyridin-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 4-Methyl-6-(3-(Methylamino)Prop-1-Yn-1-Yl)Pyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl507

b:48.6
occ:1.00
 OH D:TYR357 2.9 33.4 1.0
O D:HOH747 3.0 51.6 1.0
NE2 D:GLN247 3.2 37.0 1.0
O D:HOH615 3.2 28.9 1.0
ND2 D:ASN366 3.2 31.8 1.0
NH2 D:ARG250 3.7 48.6 1.0
CZ D:TYR357 3.8 27.7 1.0
CE1 D:TYR357 3.8 23.7 1.0
OH D:TYR331 3.8 38.4 1.0
OD1 D:ASN366 3.9 43.1 1.0
CG D:ASN366 4.0 34.0 1.0
CD D:GLN247 4.2 39.7 1.0
C10 D:K9C503 4.3 31.5 1.0
OE1 D:GLN247 4.3 38.6 1.0
NE1 D:TRP330 4.6 39.1 1.0
O D:HOH756 4.6 39.8 1.0
CZ2 D:TRP330 4.6 28.9 1.0
C09 D:K9C503 4.7 32.5 1.0
CZ D:ARG250 4.7 47.3 1.0
OE1 D:GLU361 4.8 29.8 1.0
CZ D:TYR331 4.9 34.5 1.0
CE2 D:TRP330 5.0 30.0 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 07:37:16 2025

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