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

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

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

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 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 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 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 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

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