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

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

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Propyl)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-(4-Methylpiperazin-1-Yl)Propyl)Pyridin-2- Amine, PDB code: 7tsl 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) 36.68 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.277, 153.65, 109.077, 90, 90.6, 90
R / Rfree (%) 20.4 / 25.4

Other elements in 7tsl:

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

Zinc (Zn) 2 atoms
Iron (Fe) 4 atoms
Gadolinium (Gd) 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 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Propyl)Pyridin-2- Amine (pdb code 7tsl). 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-(4-Methylpiperazin-1-Yl)Propyl)Pyridin-2- Amine, PDB code: 7tsl:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7tsl

Go back to Chlorine Binding Sites List in 7tsl
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-(4-Methylpiperazin-1-Yl)Propyl)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-(4-Methylpiperazin-1-Yl)Propyl)Pyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl509

b:48.7
occ:1.00
 O A:HOH663 2.9 52.8 1.0
OH A:TYR357 3.0 48.3 1.0
NE2 A:GLN247 3.3 55.2 1.0
CE1 A:TYR357 3.4 43.8 1.0
ND2 A:ASN366 3.5 43.6 1.0
CZ A:TYR357 3.7 42.6 1.0
OD1 A:ASN366 4.0 47.5 1.0
C09 A:KMR503 4.0 77.2 1.0
OH A:TYR331 4.0 59.7 1.0
OE1 A:GLN247 4.1 45.3 1.0
C12 A:KMR503 4.1 90.0 1.0
CD A:GLN247 4.1 54.7 1.0
CG A:ASN366 4.2 44.3 1.0
C10 A:KMR503 4.3 82.3 1.0
NH2 A:ARG250 4.4 62.9 1.0
OE1 A:GLU361 4.5 54.3 1.0
N11 A:KMR503 4.5 86.6 1.0
CD1 A:TYR357 4.7 43.5 1.0
NE1 A:TRP330 5.0 44.9 1.0

Chlorine binding site 2 out of 4 in 7tsl

Go back to Chlorine Binding Sites List in 7tsl
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-(4-Methylpiperazin-1-Yl)Propyl)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-(4-Methylpiperazin-1-Yl)Propyl)Pyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl507

b:39.3
occ:1.00
 O B:HOH677 2.9 37.4 1.0
OH B:TYR357 2.9 32.4 1.0
ND2 B:ASN366 3.2 29.3 1.0
O B:HOH625 3.3 42.4 1.0
NE2 B:GLN247 3.4 32.2 1.0
CE1 B:TYR357 3.5 31.6 1.0
CZ B:TYR357 3.7 30.2 1.0
OH B:TYR331 3.9 38.2 1.0
OD1 B:ASN366 3.9 38.4 1.0
CG B:ASN366 4.0 34.7 1.0
NH1 B:ARG250 4.1 56.0 1.0
OE1 B:GLN247 4.2 30.3 1.0
CD B:GLN247 4.2 39.9 1.0
C09 B:KMR503 4.3 48.5 1.0
C12 B:KMR503 4.5 95.8 1.0
CZ2 B:TRP330 4.6 34.3 1.0
NE1 B:TRP330 4.7 25.8 1.0
O B:HOH783 4.7 41.4 1.0
OE1 B:GLU361 4.8 33.0 1.0
CD1 B:TYR357 4.8 34.5 1.0
C10 B:KMR503 4.9 71.2 1.0
CZ B:TYR331 4.9 32.3 1.0

Chlorine binding site 3 out of 4 in 7tsl

Go back to Chlorine Binding Sites List in 7tsl
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-(4-Methylpiperazin-1-Yl)Propyl)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-(4-Methylpiperazin-1-Yl)Propyl)Pyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl509

b:46.3
occ:1.00
 OH C:TYR357 2.9 40.8 1.0
O C:HOH650 3.2 50.7 1.0
ND2 C:ASN366 3.3 34.7 1.0
NE2 C:GLN247 3.4 43.7 1.0
CE1 C:TYR357 3.5 46.5 1.0
CZ C:TYR357 3.7 41.3 1.0
OD1 C:ASN366 4.0 43.3 1.0
CG C:ASN366 4.1 41.3 1.0
OH C:TYR331 4.1 47.6 1.0
C09 C:KMR503 4.1 85.4 1.0
OE1 C:GLN247 4.3 50.3 1.0
CD C:GLN247 4.3 55.9 1.0
NH2 C:ARG250 4.3 68.1 1.0
O C:HOH714 4.4 40.5 1.0
C12 C:KMR503 4.5 109.4 1.0
C10 C:KMR503 4.6 94.5 1.0
OE1 C:GLU361 4.7 44.0 1.0
CD1 C:TYR357 4.7 47.3 1.0
NE1 C:TRP330 4.9 48.4 1.0
N11 C:KMR503 5.0 102.3 1.0

Chlorine binding site 4 out of 4 in 7tsl

Go back to Chlorine Binding Sites List in 7tsl
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-(4-Methylpiperazin-1-Yl)Propyl)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-(4-Methylpiperazin-1-Yl)Propyl)Pyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl506

b:43.5
occ:1.00
 O D:HOH690 2.7 37.6 1.0
O D:HOH770 2.9 47.4 1.0
OH D:TYR357 3.0 33.2 1.0
NE2 D:GLN247 3.2 29.3 1.0
ND2 D:ASN366 3.4 33.9 1.0
CE1 D:TYR357 3.6 29.0 1.0
CZ D:TYR357 3.7 31.8 1.0
OD1 D:ASN366 4.0 36.5 1.0
NH2 D:ARG250 4.0 55.9 1.0
OH D:TYR331 4.1 37.1 1.0
CG D:ASN366 4.1 35.5 1.0
O D:HOH766 4.2 40.0 1.0
CD D:GLN247 4.2 40.0 1.0
C12 D:KMR503 4.3 87.5 1.0
C09 D:KMR503 4.4 56.8 1.0
OE1 D:GLN247 4.4 37.5 1.0
OE1 D:GLU361 4.6 31.0 1.0
CD1 D:TYR357 4.8 31.5 1.0
NE1 D:TRP330 4.9 34.1 1.0
CZ2 D:TRP330 5.0 36.9 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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