Chlorine in PDB 7uao: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-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)Propyl)-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)Propyl)-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)Propyl)-4- Methylpyridin-2-Amine), PDB code: 7uao 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) 39.06 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.488, 152.846, 108.741, 90, 90.75, 90
R / Rfree (%) 20.1 / 24.6

Other elements in 7uao:

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

Zinc (Zn) 2 atoms
Gadolinium (Gd) 4 atoms
Iron (Fe) 4 atoms
Fluorine (F) 8 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)Propyl)-4- Methylpyridin-2-Amine) (pdb code 7uao). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 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)Propyl)-4- Methylpyridin-2-Amine), PDB code: 7uao:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 7uao

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Chlorine binding site 1 out of 5 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-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)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl510

b:60.5
occ:1.00
 OH A:TYR357 2.8 43.0 1.0
O A:HOH633 3.0 54.6 1.0
ND2 A:ASN366 3.2 36.5 1.0
O A:HOH650 3.3 59.9 1.0
NE2 A:GLN247 3.3 51.9 1.0
CE1 A:TYR357 3.4 43.1 1.0
CZ A:TYR357 3.6 44.1 1.0
OD1 A:ASN366 3.8 42.8 1.0
CG A:ASN366 3.9 45.7 1.0
OH A:TYR331 4.0 55.4 1.0
CD A:GLN247 4.3 52.9 1.0
NH2 A:ARG250 4.3 70.8 1.0
OE1 A:GLN247 4.3 51.2 1.0
NE1 A:TRP330 4.6 49.3 1.0
CD1 A:TYR357 4.7 40.5 1.0
CZ2 A:TRP330 4.7 45.2 1.0
OE1 A:GLU361 4.7 42.8 1.0
C08 A:M5L503 4.7 62.2 1.0
CE2 A:TYR357 4.9 41.1 1.0
C10 A:M5L503 4.9 69.9 1.0
CZ A:TYR331 5.0 52.5 1.0
CE2 A:TRP330 5.0 40.4 1.0

Chlorine binding site 2 out of 5 in 7uao

Go back to Chlorine Binding Sites List in 7uao
Chlorine binding site 2 out of 5 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-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)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl507

b:48.6
occ:1.00
 OH B:TYR357 2.9 29.3 1.0
O B:HOH709 2.9 37.0 1.0
O B:HOH617 3.1 31.6 1.0
ND2 B:ASN366 3.2 24.9 1.0
NE2 B:GLN247 3.3 24.9 1.0
CE1 B:TYR357 3.5 25.1 1.0
CZ B:TYR357 3.6 35.1 1.0
OD1 B:ASN366 3.9 40.7 1.0
CG B:ASN366 4.0 30.4 1.0
NH1 B:ARG250 4.0 67.2 1.0
OH B:TYR331 4.0 31.2 1.0
CD B:GLN247 4.2 35.5 1.0
OE1 B:GLN247 4.2 31.1 1.0
O B:HOH764 4.5 43.0 1.0
OE1 B:GLU361 4.6 27.3 1.0
C08 B:M5L503 4.7 34.5 1.0
NE1 B:TRP330 4.8 29.4 1.0
CZ2 B:TRP330 4.8 27.1 1.0
CD1 B:TYR357 4.8 27.7 1.0

Chlorine binding site 3 out of 5 in 7uao

Go back to Chlorine Binding Sites List in 7uao
Chlorine binding site 3 out of 5 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-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)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl510

b:48.9
occ:1.00
 OH C:TYR357 2.9 43.2 1.0
NE2 C:GLN247 3.4 46.7 1.0
ND2 C:ASN366 3.4 33.6 1.0
O C:HOH702 3.5 52.2 1.0
CE1 C:TYR357 3.5 41.1 1.0
CZ C:TYR357 3.7 43.9 1.0
OD1 C:ASN366 4.0 43.9 1.0
OH C:TYR331 4.1 56.7 1.0
NH2 C:ARG250 4.2 65.3 1.0
CG C:ASN366 4.2 40.1 1.0
CD C:GLN247 4.3 46.8 1.0
OE1 C:GLN247 4.4 43.9 1.0
C08 C:M5L503 4.5 48.6 1.0
OE1 C:GLU361 4.7 35.2 1.0
CD1 C:TYR357 4.8 30.1 1.0

Chlorine binding site 4 out of 5 in 7uao

Go back to Chlorine Binding Sites List in 7uao
Chlorine binding site 4 out of 5 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-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)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl507

b:42.7
occ:1.00
 O D:HOH716 2.7 38.1 1.0
OH D:TYR357 2.9 38.5 1.0
O D:HOH726 3.0 49.3 1.0
NE2 D:GLN247 3.2 34.1 1.0
ND2 D:ASN366 3.3 32.9 1.0
NH2 D:ARG250 3.6 60.4 1.0
CE1 D:TYR357 3.7 27.7 1.0
CZ D:TYR357 3.7 32.9 1.0
OD1 D:ASN366 4.0 32.7 1.0
OH D:TYR331 4.0 41.6 1.0
CG D:ASN366 4.1 32.3 1.0
CD D:GLN247 4.2 37.0 1.0
OE1 D:GLN247 4.3 40.0 1.0
O D:HOH748 4.3 37.4 1.0
C08 D:M5L503 4.6 32.8 1.0
CZ D:ARG250 4.6 57.4 1.0
OE1 D:GLU361 4.8 27.0 1.0
NE1 D:TRP330 4.9 34.5 1.0
C10 D:M5L503 4.9 52.3 1.0
CZ2 D:TRP330 5.0 31.2 1.0
CD1 D:TYR357 5.0 28.4 1.0

Chlorine binding site 5 out of 5 in 7uao

Go back to Chlorine Binding Sites List in 7uao
Chlorine binding site 5 out of 5 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl508

b:38.3
occ:1.00
 O D:HOH775 2.8 60.4 1.0
OE2 D:GLU156 4.1 61.0 1.0
OE1 D:GLU156 4.5 54.4 1.0
CD D:GLU156 4.6 63.2 1.0
CG D:GLN164 4.6 48.9 1.0
CB D:GLN164 4.8 39.5 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 04:58:09 2024

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