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

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)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-(Methylamino)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-(Methylamino)Propyl)Pyridin-2-Amine, PDB code: 7tsh 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) 39.11 / 2.15
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.798, 152.74, 108.589, 90, 90.72, 90
R / Rfree (%) 21.4 / 27

Other elements in 7tsh:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)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-(Methylamino)Propyl)Pyridin-2-Amine (pdb code 7tsh). 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)Propyl)Pyridin-2-Amine, PDB code: 7tsh:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7tsh

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

b:62.5
occ:1.00
 OH A:TYR357 3.0 41.4 1.0
ND2 A:ASN366 3.1 43.0 1.0
O A:HOH633 3.2 48.7 1.0
NE2 A:GLN247 3.5 60.5 1.0
CE1 A:TYR357 3.5 50.5 1.0
CZ A:TYR357 3.7 47.9 1.0
OD1 A:ASN366 3.8 45.3 1.0
OH A:TYR331 3.8 52.8 1.0
CG A:ASN366 3.9 52.5 1.0
OE1 A:GLN247 4.1 55.4 1.0
C10 A:KKU503 4.1 57.3 1.0
C09 A:KKU503 4.2 64.0 1.0
CD A:GLN247 4.2 61.2 1.0
N11 A:KKU503 4.3 59.7 1.0
NH2 A:ARG250 4.3 79.5 1.0
C12 A:KKU503 4.4 51.6 1.0
NE1 A:TRP330 4.5 52.6 1.0
CZ2 A:TRP330 4.5 41.7 1.0
OE1 A:GLU361 4.8 68.9 1.0
CD1 A:TYR357 4.8 49.3 1.0
CZ A:TYR331 4.8 61.1 1.0
CE2 A:TRP330 4.8 41.3 1.0
CZ A:ARG250 4.9 86.1 1.0
NH1 A:ARG250 5.0 85.2 1.0

Chlorine binding site 2 out of 4 in 7tsh

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

b:42.9
occ:1.00
 O B:HOH676 2.9 42.9 1.0
OH B:TYR357 2.9 32.0 1.0
O B:HOH623 2.9 33.6 1.0
NE2 B:GLN247 3.2 29.4 1.0
ND2 B:ASN366 3.2 30.6 1.0
CE1 B:TYR357 3.5 36.3 1.0
CZ B:TYR357 3.6 36.5 1.0
C10 B:KKU503 3.6 44.6 1.0
C09 B:KKU503 3.9 44.5 1.0
OH B:TYR331 3.9 35.9 1.0
OD1 B:ASN366 4.1 41.2 1.0
CG B:ASN366 4.1 37.7 1.0
OE1 B:GLN247 4.1 33.2 1.0
CD B:GLN247 4.1 38.3 1.0
NH1 B:ARG250 4.2 62.7 1.0
CZ2 B:TRP330 4.6 34.3 1.0
O B:HOH715 4.6 34.9 1.0
OE1 B:GLU361 4.7 45.6 1.0
NE1 B:TRP330 4.7 28.8 1.0
CD1 B:TYR357 4.8 31.1 1.0
N11 B:KKU503 4.9 54.4 1.0
C08 B:KKU503 5.0 41.4 1.0
CE2 B:TYR357 5.0 37.9 1.0
CZ B:TYR331 5.0 37.2 1.0
CB B:GLU361 5.0 37.1 1.0

Chlorine binding site 3 out of 4 in 7tsh

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

b:49.7
occ:1.00
 ND2 C:ASN366 3.3 37.9 1.0
OH C:TYR357 3.3 40.8 1.0
NE2 C:GLN247 3.5 69.9 1.0
C09 C:KKU503 3.7 57.0 1.0
CE1 C:TYR357 3.7 44.4 1.0
C10 C:KKU503 3.9 67.1 1.0
OD1 C:ASN366 4.0 38.1 1.0
CZ C:TYR357 4.0 44.1 1.0
CG C:ASN366 4.1 47.5 1.0
OH C:TYR331 4.3 55.5 1.0
NH2 C:ARG250 4.4 80.7 1.0
CD C:GLN247 4.4 62.3 1.0
OE1 C:GLN247 4.4 57.1 1.0
N11 C:KKU503 4.5 85.7 1.0
C08 C:KKU503 4.7 52.3 1.0
OE1 C:GLU361 4.7 46.7 1.0
CD1 C:TYR357 4.9 42.2 1.0

Chlorine binding site 4 out of 4 in 7tsh

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

b:42.5
occ:1.00
 O D:HOH634 2.8 27.6 1.0
OH D:TYR357 2.9 31.1 1.0
NE2 D:GLN247 3.1 27.6 1.0
O D:HOH686 3.1 46.8 1.0
ND2 D:ASN366 3.4 29.6 1.0
NH2 D:ARG250 3.6 47.2 1.0
C10 D:KKU503 3.7 52.9 1.0
CE1 D:TYR357 3.7 26.3 1.0
CZ D:TYR357 3.8 29.1 1.0
C09 D:KKU503 3.8 52.7 1.0
OH D:TYR331 3.9 43.1 1.0
OD1 D:ASN366 4.0 45.7 1.0
CD D:GLN247 4.1 38.1 1.0
CG D:ASN366 4.1 37.8 1.0
OE1 D:GLN247 4.2 46.5 1.0
CZ2 D:TRP330 4.7 29.2 1.0
CZ D:ARG250 4.7 44.4 1.0
NE1 D:TRP330 4.7 35.9 1.0
OE1 D:GLU361 4.9 36.9 1.0
CZ D:TYR331 4.9 38.8 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 07:36:04 2025

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