Chlorine in PDB 6nh6: Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6- Difluorophenethyl)-4-Methylpyridin-2-Amine

Protein crystallography data

The structure of Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6- Difluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nh6 was solved by G.Chreifi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 76.41 / 2.19
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.860, 152.820, 109.190, 90.00, 91.00, 90.00
R / Rfree (%) 19.6 / 24.7

Other elements in 6nh6:

The structure of Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6- Difluorophenethyl)-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 the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6- Difluorophenethyl)-4-Methylpyridin-2-Amine (pdb code 6nh6). 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 the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6- Difluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nh6:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6nh6

Go back to Chlorine Binding Sites List in 6nh6
Chlorine binding site 1 out of 4 in the Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6- Difluorophenethyl)-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 the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl508

b:56.5
occ:1.00
OH A:TYR357 3.0 43.6 1.0
NE2 A:GLN247 3.2 65.5 1.0
ND2 A:ASN366 3.4 34.0 1.0
CE1 A:TYR357 3.5 29.6 1.0
CZ A:TYR357 3.7 30.9 1.0
NH2 A:ARG250 3.9 59.5 1.0
OD1 A:ASN366 3.9 36.3 1.0
OH A:TYR331 3.9 63.9 1.0
CG A:ASN366 4.1 40.9 1.0
OE1 A:GLN247 4.1 51.2 1.0
CD A:GLN247 4.1 57.1 1.0
C08 A:KL7503 4.3 52.7 1.0
CZ2 A:TRP330 4.6 33.7 1.0
OE1 A:GLU361 4.7 51.5 1.0
C09 A:KL7503 4.8 50.2 1.0
NE1 A:TRP330 4.8 40.9 1.0
CD1 A:TYR357 4.8 32.5 1.0
CZ A:TYR331 4.9 53.8 1.0
CZ A:ARG250 5.0 60.3 1.0

Chlorine binding site 2 out of 4 in 6nh6

Go back to Chlorine Binding Sites List in 6nh6
Chlorine binding site 2 out of 4 in the Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6- Difluorophenethyl)-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 the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl507

b:30.9
occ:1.00
OH B:TYR357 2.8 25.4 1.0
O B:HOH640 3.0 37.0 1.0
NE2 B:GLN247 3.2 28.6 1.0
O B:HOH642 3.4 37.4 1.0
CE1 B:TYR357 3.5 20.8 1.0
ND2 B:ASN366 3.5 20.4 1.0
CZ B:TYR357 3.6 18.7 1.0
NH2 B:ARG250 3.8 46.2 1.0
OH B:TYR331 3.9 30.6 1.0
OE1 B:GLN247 4.0 32.0 1.0
CD B:GLN247 4.0 29.9 1.0
C08 B:KL7503 4.1 36.5 1.0
OD1 B:ASN366 4.2 27.0 1.0
CG B:ASN366 4.3 24.0 1.0
OE1 B:GLU361 4.6 31.5 1.0
C09 B:KL7503 4.7 31.0 1.0
CD1 B:TYR357 4.7 23.7 1.0
O B:HOH755 4.8 39.3 1.0
CZ2 B:TRP330 4.8 18.8 1.0
NE1 B:TRP330 4.8 30.0 1.0
CZ B:ARG250 4.9 38.3 1.0
CZ B:TYR331 4.9 18.8 1.0
CE2 B:TYR357 5.0 21.6 1.0

Chlorine binding site 3 out of 4 in 6nh6

Go back to Chlorine Binding Sites List in 6nh6
Chlorine binding site 3 out of 4 in the Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6- Difluorophenethyl)-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 the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl510

b:45.9
occ:1.00
OH C:TYR357 2.9 35.2 1.0
NE2 C:GLN247 3.2 36.1 1.0
ND2 C:ASN366 3.3 24.6 1.0
CE1 C:TYR357 3.4 29.0 1.0
CZ C:TYR357 3.6 28.6 1.0
OH C:TYR331 4.0 51.0 1.0
C08 C:KL7503 4.0 51.8 1.0
CD C:GLN247 4.1 45.9 1.0
CG C:ASN366 4.2 32.4 1.0
OD1 C:ASN366 4.2 35.8 1.0
OE1 C:GLN247 4.2 36.0 1.0
NH2 C:ARG250 4.3 41.7 1.0
OE1 C:GLU361 4.7 36.3 1.0
C09 C:KL7503 4.7 45.9 1.0
CD1 C:TYR357 4.7 32.1 1.0
NE1 C:TRP330 4.9 27.3 1.0
CZ2 C:TRP330 4.9 32.3 1.0
CE2 C:TYR357 5.0 34.9 1.0

Chlorine binding site 4 out of 4 in 6nh6

Go back to Chlorine Binding Sites List in 6nh6
Chlorine binding site 4 out of 4 in the Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6- Difluorophenethyl)-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 the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-2,6- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl509

b:35.5
occ:1.00
O D:HOH713 2.8 46.0 1.0
OH D:TYR357 2.9 36.3 1.0
ND2 D:ASN366 3.3 28.8 1.0
NE2 D:GLN247 3.4 44.1 1.0
CE1 D:TYR357 3.5 19.0 1.0
O D:HOH757 3.6 59.5 1.0
NH2 D:ARG250 3.6 42.2 1.0
CZ D:TYR357 3.7 28.0 1.0
OD1 D:ASN366 4.0 35.4 1.0
OH D:TYR331 4.0 32.6 1.0
CG D:ASN366 4.1 30.3 1.0
OE1 D:GLN247 4.1 31.3 1.0
C08 D:KL7503 4.1 27.7 1.0
CD D:GLN247 4.2 35.9 1.0
OE1 D:GLU361 4.7 27.8 1.0
CZ D:ARG250 4.7 43.3 1.0
CD1 D:TYR357 4.8 18.8 1.0
CZ2 D:TRP330 4.8 28.4 1.0
NE1 D:TRP330 4.8 26.4 1.0
C09 D:KL7503 4.9 28.2 1.0

Reference:

H.T.Do, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having A 2-Aminopyridine Scaffold. J. Med. Chem. V. 62 2690 2019.
ISSN: ISSN 1520-4804
PubMed: 30802056
DOI: 10.1021/ACS.JMEDCHEM.8B02032
Page generated: Sat Dec 12 13:23:55 2020

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