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

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

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)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride:
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)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride, PDB code: 7tsm 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) 39.10 / 1.85
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.678, 153.119, 108.794, 90, 90.66, 90
R / Rfree (%) 19.9 / 23.7

Other elements in 7tsm:

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

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

Chlorine binding site 1 out of 4 in 7tsm

Go back to Chlorine Binding Sites List in 7tsm
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)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride


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)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl509

b:65.5
occ:1.00
 OH A:TYR357 2.9 47.4 1.0
O A:HOH652 3.0 49.2 1.0
O A:HOH606 3.0 48.0 1.0
ND2 A:ASN366 3.3 42.4 1.0
CE1 A:TYR357 3.4 45.8 1.0
NE2 A:GLN247 3.6 69.1 1.0
CZ A:TYR357 3.6 49.5 1.0
OD1 A:ASN366 3.9 46.5 1.0
OE1 A:GLN247 4.0 54.3 1.0
CG A:ASN366 4.0 44.2 1.0
OH A:TYR331 4.0 67.0 1.0
NH2 A:ARG250 4.2 78.7 1.0
CD A:GLN247 4.2 56.9 1.0
C16 A:K90503 4.4 96.0 1.0
C15 A:K90503 4.5 103.9 1.0
CD1 A:TYR357 4.7 51.1 1.0
N11 A:K90503 4.7 90.5 1.0
OE1 A:GLU361 4.8 45.4 1.0
NE1 A:TRP330 4.8 46.6 1.0
CZ2 A:TRP330 4.8 47.3 1.0
CE2 A:TYR357 4.9 50.3 1.0
CZ A:TYR331 5.0 68.1 1.0

Chlorine binding site 2 out of 4 in 7tsm

Go back to Chlorine Binding Sites List in 7tsm
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)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride


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)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl507

b:45.6
occ:1.00
 O B:HOH686 2.8 36.6 1.0
OH B:TYR357 2.9 33.7 1.0
O B:HOH623 3.0 36.7 1.0
ND2 B:ASN366 3.3 30.6 1.0
NE2 B:GLN247 3.4 42.3 1.0
CE1 B:TYR357 3.5 31.4 1.0
CZ B:TYR357 3.6 28.6 1.0
OD1 B:ASN366 4.0 35.8 1.0
NH1 B:ARG250 4.0 55.3 1.0
OH B:TYR331 4.0 36.9 1.0
OE1 B:GLN247 4.0 37.9 1.0
CG B:ASN366 4.1 30.7 1.0
CD B:GLN247 4.1 38.5 1.0
C16 B:K90503 4.4 90.6 1.0
OE1 B:GLU361 4.7 33.9 1.0
O B:HOH809 4.7 48.0 1.0
CZ2 B:TRP330 4.7 30.1 1.0
CD1 B:TYR357 4.8 28.5 1.0
NE1 B:TRP330 4.8 30.8 1.0
C09 B:K90503 5.0 48.6 1.0
C15 B:K90503 5.0 96.4 1.0
N11 B:K90503 5.0 81.2 1.0
CE2 B:TYR357 5.0 27.2 1.0

Chlorine binding site 3 out of 4 in 7tsm

Go back to Chlorine Binding Sites List in 7tsm
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)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride


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)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl508

b:60.1
occ:1.00
 O C:HOH632 2.9 48.4 1.0
OH C:TYR357 2.9 47.6 1.0
NE2 C:GLN247 3.3 56.8 1.0
ND2 C:ASN366 3.3 37.0 1.0
CE1 C:TYR357 3.5 43.0 1.0
CZ C:TYR357 3.7 42.2 1.0
OD1 C:ASN366 4.0 40.4 1.0
CG C:ASN366 4.1 39.5 1.0
OE1 C:GLN247 4.1 55.6 1.0
OH C:TYR331 4.1 56.1 1.0
CD C:GLN247 4.2 54.0 1.0
NH2 C:ARG250 4.2 66.3 1.0
O C:HOH719 4.3 47.6 1.0
C16 C:K90503 4.3 112.5 1.0
C15 C:K90503 4.6 116.8 1.0
OE1 C:GLU361 4.8 44.0 1.0
CD1 C:TYR357 4.8 42.2 1.0
NE1 C:TRP330 4.9 39.9 1.0
N11 C:K90503 4.9 108.3 1.0
CZ2 C:TRP330 5.0 36.9 1.0

Chlorine binding site 4 out of 4 in 7tsm

Go back to Chlorine Binding Sites List in 7tsm
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)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride


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)Prop-1-Yn-1-Yl) Pyridin-2-Amine Bishydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl507

b:50.5
occ:1.00
 O D:HOH634 2.8 46.0 1.0
OH D:TYR357 2.9 33.7 1.0
O D:HOH665 3.0 36.2 1.0
NE2 D:GLN247 3.3 42.4 1.0
ND2 D:ASN366 3.4 33.5 1.0
CE1 D:TYR357 3.6 33.2 1.0
CZ D:TYR357 3.7 32.2 1.0
NH2 D:ARG250 3.8 64.1 1.0
OD1 D:ASN366 4.1 38.6 1.0
OH D:TYR331 4.1 46.5 1.0
OE1 D:GLN247 4.1 42.6 1.0
CD D:GLN247 4.1 41.9 1.0
CG D:ASN366 4.2 36.6 1.0
C16 D:K90503 4.4 89.7 1.0
O D:HOH788 4.4 41.0 1.0
C15 D:K90503 4.4 95.6 1.0
OE1 D:GLU361 4.7 32.5 1.0
CD1 D:TYR357 4.9 33.3 1.0
CZ D:ARG250 4.9 54.7 1.0
NE1 D:TRP330 4.9 34.4 1.0
N11 D:K90503 4.9 81.8 1.0
CZ2 D:TRP330 4.9 33.0 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: Tue Jul 30 04:49:00 2024

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