Chlorine in PDB 7tsi: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl)Phenyl)Pyridin-2- Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl)Phenyl)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)Methyl)Phenyl)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)Methyl)Phenyl)Pyridin-2- Amine, PDB code: 7tsi 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) 49.11 / 2.10
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.924, 151.386, 107.476, 90, 90.62, 90
R / Rfree (%) 21.7 / 27.7

Other elements in 7tsi:

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

Iron (Fe) 4 atoms
Gadolinium (Gd) 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)Methyl)Phenyl)Pyridin-2- Amine (pdb code 7tsi). 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)Methyl)Phenyl)Pyridin-2- Amine, PDB code: 7tsi:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7tsi

Go back to Chlorine Binding Sites List in 7tsi
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)Methyl)Phenyl)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)Methyl)Phenyl)Pyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl510

b:46.9
occ:1.00
 OH A:TYR357 2.9 35.7 1.0
ND2 A:ASN366 3.1 30.6 1.0
CE1 A:TYR357 3.3 39.2 1.0
C19 A:KMI503 3.4 47.1 1.0
C17 A:KMI503 3.5 59.3 1.0
CZ A:TYR357 3.6 39.6 1.0
NE2 A:GLN247 3.6 53.3 1.0
N18 A:KMI503 3.6 54.6 1.0
NH2 A:ARG250 3.7 68.7 1.0
OD1 A:ASN366 3.8 32.5 1.0
OH A:TYR331 3.8 55.8 1.0
CG A:ASN366 3.9 37.6 1.0
OE1 A:GLN247 4.0 43.4 1.0
CD A:GLN247 4.2 48.2 1.0
C15 A:KMI503 4.4 68.9 1.0
NE1 A:TRP330 4.4 39.2 1.0
C16 A:KMI503 4.4 68.3 1.0
CD1 A:TYR357 4.6 34.8 1.0
CZ2 A:TRP330 4.6 40.8 1.0
CZ A:TYR331 4.8 56.8 1.0
CZ A:ARG250 4.8 67.3 1.0
OE1 A:GLU361 4.9 40.1 1.0
CE2 A:TRP330 4.9 36.5 1.0
CE2 A:TYR357 4.9 37.6 1.0

Chlorine binding site 2 out of 4 in 7tsi

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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)Methyl)Phenyl)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)Methyl)Phenyl)Pyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl508

b:36.0
occ:1.00
 OH B:TYR357 2.8 28.9 1.0
O B:HOH655 3.0 34.5 1.0
ND2 B:ASN366 3.1 31.3 1.0
N18 B:KMI503 3.2 43.3 1.0
C17 B:KMI503 3.3 57.5 1.0
NE2 B:GLN247 3.3 38.6 1.0
CE1 B:TYR357 3.4 22.1 1.0
CZ B:TYR357 3.6 26.2 1.0
C19 B:KMI503 3.6 42.8 1.0
OH B:TYR331 3.8 34.0 1.0
OE1 B:GLN247 3.9 37.8 1.0
OD1 B:ASN366 3.9 33.4 1.0
CG B:ASN366 4.0 37.0 1.0
NH1 B:ARG250 4.0 46.6 1.0
CD B:GLN247 4.0 28.2 1.0
C15 B:KMI503 4.2 57.0 1.0
C16 B:KMI503 4.3 50.7 1.0
CZ2 B:TRP330 4.4 27.2 1.0
NE1 B:TRP330 4.5 28.0 1.0
OE1 B:GLU361 4.7 43.0 1.0
CD1 B:TYR357 4.7 22.5 1.0
CZ B:TYR331 4.7 21.3 1.0
CE2 B:TRP330 4.8 29.2 1.0
CE2 B:TYR357 4.9 34.5 1.0

Chlorine binding site 3 out of 4 in 7tsi

Go back to Chlorine Binding Sites List in 7tsi
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)Methyl)Phenyl)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)Methyl)Phenyl)Pyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl511

b:44.9
occ:1.00
 OH C:TYR357 2.9 44.2 1.0
ND2 C:ASN366 3.0 28.2 1.0
O C:HOH650 3.2 41.4 1.0
C17 C:KMI503 3.4 68.4 1.0
CE1 C:TYR357 3.4 34.8 1.0
N18 C:KMI503 3.4 68.2 1.0
NE2 C:GLN247 3.4 61.4 1.0
CZ C:TYR357 3.6 42.9 1.0
OD1 C:ASN366 3.7 30.6 1.0
CG C:ASN366 3.8 39.7 1.0
C19 C:KMI503 3.8 63.5 1.0
OE1 C:GLN247 4.0 44.2 1.0
OH C:TYR331 4.1 57.9 1.0
C15 C:KMI503 4.1 76.7 1.0
C16 C:KMI503 4.1 67.7 1.0
CD C:GLN247 4.2 48.9 1.0
NH2 C:ARG250 4.4 67.7 1.0
OE1 C:GLU361 4.6 48.3 1.0
CD1 C:TYR357 4.6 32.1 1.0
NE1 C:TRP330 4.7 38.3 1.0
CZ2 C:TRP330 4.9 41.1 1.0
CE2 C:TYR357 5.0 40.8 1.0

Chlorine binding site 4 out of 4 in 7tsi

Go back to Chlorine Binding Sites List in 7tsi
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)Methyl)Phenyl)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)Methyl)Phenyl)Pyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl508

b:40.7
occ:1.00
 N18 D:KMI503 2.6 47.8 1.0
OH D:TYR357 2.7 27.8 1.0
C17 D:KMI503 3.2 59.0 1.0
O D:HOH707 3.2 48.1 1.0
ND2 D:ASN366 3.3 28.6 1.0
NE2 D:GLN247 3.3 25.2 1.0
NH2 D:ARG250 3.5 58.3 1.0
CE1 D:TYR357 3.5 20.8 1.0
CZ D:TYR357 3.5 24.5 1.0
C19 D:KMI503 3.7 44.2 1.0
OH D:TYR331 3.8 31.1 1.0
OD1 D:ASN366 4.0 32.9 1.0
CG D:ASN366 4.0 32.7 1.0
CD D:GLN247 4.2 39.0 1.0
OE1 D:GLN247 4.2 46.1 1.0
C15 D:KMI503 4.3 61.1 1.0
C16 D:KMI503 4.3 50.0 1.0
NE1 D:TRP330 4.4 29.4 1.0
CZ2 D:TRP330 4.5 39.1 1.0
CZ D:ARG250 4.5 49.0 1.0
OE1 D:GLU361 4.7 38.6 1.0
CZ D:TYR331 4.8 26.5 1.0
CD1 D:TYR357 4.8 28.2 1.0
CE2 D:TRP330 4.8 32.8 1.0
CE2 D:TYR357 4.9 26.2 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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