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Chlorine in PDB 7tsp: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine

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

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

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine, PDB code: 7tsp 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) 39.02 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.471, 152.71, 108.781, 90, 90.62, 90
R / Rfree (%) 21.5 / 26.7

Other elements in 7tsp:

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

Fluorine (F) 8 atoms
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 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine (pdb code 7tsp). 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 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine, PDB code: 7tsp:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7tsp

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

b:57.4
occ:1.00
 OH A:TYR357 2.8 47.3 1.0
ND2 A:ASN366 3.2 39.0 1.0
CE1 A:TYR357 3.4 50.7 1.0
CZ A:TYR357 3.5 47.7 1.0
NH2 A:ARG250 3.8 90.7 1.0
NE2 A:GLN247 3.9 72.7 1.0
OD1 A:ASN366 3.9 40.8 1.0
OH A:TYR331 3.9 64.6 1.0
CG A:ASN366 4.0 41.1 1.0
OE1 A:GLN247 4.0 70.8 1.0
C10 A:K8O503 4.1 77.0 1.0
CD A:GLN247 4.3 68.8 1.0
C16 A:K8O503 4.4 78.5 1.0
NE1 A:TRP330 4.6 50.4 1.0
C09 A:K8O503 4.6 78.1 1.0
CZ2 A:TRP330 4.6 50.5 1.0
CD1 A:TYR357 4.6 48.4 1.0
OE1 A:GLU361 4.7 50.7 1.0
N11 A:K8O503 4.8 79.1 1.0
CZ A:TYR331 4.9 58.5 1.0
CE2 A:TYR357 4.9 49.1 1.0
CZ A:ARG250 4.9 86.0 1.0
CE2 A:TRP330 5.0 40.9 1.0

Chlorine binding site 2 out of 4 in 7tsp

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

b:45.8
occ:1.00
 OH B:TYR357 2.8 44.1 1.0
O B:HOH693 3.1 43.1 1.0
ND2 B:ASN366 3.2 30.8 1.0
NE2 B:GLN247 3.3 42.9 1.0
CE1 B:TYR357 3.5 33.3 1.0
O B:HOH613 3.6 35.1 1.0
CZ B:TYR357 3.6 40.8 1.0
OH B:TYR331 3.7 36.5 1.0
OE1 B:GLN247 3.9 36.3 1.0
NH1 B:ARG250 3.9 64.0 1.0
OD1 B:ASN366 4.0 36.5 1.0
CD B:GLN247 4.0 37.4 1.0
CG B:ASN366 4.0 36.1 1.0
NE1 B:TRP330 4.6 34.3 1.0
CZ2 B:TRP330 4.7 36.9 1.0
CZ B:TYR331 4.8 26.7 1.0
C16 B:K8O503 4.8 60.6 1.0
CD1 B:TYR357 4.8 31.2 1.0
CE2 B:TYR357 5.0 35.1 1.0

Chlorine binding site 3 out of 4 in 7tsp

Go back to Chlorine Binding Sites List in 7tsp
Chlorine binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-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 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl511

b:57.7
occ:1.00
 OH C:TYR357 3.0 34.3 1.0
O C:HOH618 3.2 50.7 1.0
ND2 C:ASN366 3.3 41.5 1.0
CE1 C:TYR357 3.4 40.8 1.0
OE1 C:GLN247 3.4 63.6 1.0
CZ C:TYR357 3.6 39.6 1.0
CG C:ASN366 4.1 47.4 1.0
OD1 C:ASN366 4.1 41.5 1.0
OH C:TYR331 4.1 63.3 1.0
CD C:GLN247 4.3 56.0 1.0
NH2 C:ARG250 4.4 85.6 1.0
C16 C:K8O503 4.4 94.8 1.0
NE2 C:GLN247 4.5 60.3 1.0
C10 C:K8O503 4.6 90.0 1.0
OE1 C:GLU361 4.6 42.7 1.0
CD1 C:TYR357 4.6 37.9 1.0
C09 C:K8O503 4.7 77.8 1.0
NE1 C:TRP330 4.8 49.4 1.0
N11 C:K8O503 4.9 94.2 1.0
CZ2 C:TRP330 5.0 43.8 1.0
CE2 C:TYR357 5.0 39.3 1.0

Chlorine binding site 4 out of 4 in 7tsp

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

b:42.3
occ:1.00
 OH D:TYR357 2.9 32.7 1.0
O D:HOH662 2.9 45.7 1.0
O D:HOH612 3.1 47.0 1.0
NE2 D:GLN247 3.1 42.0 1.0
NH2 D:ARG250 3.4 82.1 1.0
ND2 D:ASN366 3.4 31.1 1.0
CE1 D:TYR357 3.7 27.6 1.0
CZ D:TYR357 3.8 33.8 1.0
OE1 D:GLN247 3.9 48.2 1.0
CD D:GLN247 3.9 41.6 1.0
OD1 D:ASN366 4.0 43.2 1.0
OH D:TYR331 4.0 42.7 1.0
CG D:ASN366 4.1 36.4 1.0
CZ D:ARG250 4.6 66.4 1.0
N11 D:K8O503 4.7 71.3 1.0
C16 D:K8O503 4.7 81.1 1.0
OE1 D:GLU361 4.8 34.7 1.0
NE1 D:TRP330 4.8 37.8 1.0
C15 D:K8O503 4.8 85.9 1.0
CZ2 D:TRP330 4.8 30.9 1.0
C09 D:K8O503 4.9 47.3 1.0
CZ D:TYR331 5.0 34.2 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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