Chlorine in PDB 6nh8: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nh8 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)	55.61 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.720, 152.510, 108.530, 90.00, 90.70, 90.00
R / Rfree (%)	20 / 23.4

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine	(F)	12 atoms
Zinc	(Zn)	2 atoms
Iron	(Fe)	4 atoms
Gadolinium	(Gd)	4 atoms

The binding sites of Chlorine atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine (pdb code 6nh8). 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-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nh8:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-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-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl509 b:59.8 occ:1.00 O A:HOH630 2.9 44.8 1.0 OH A:TYR357 2.9 42.5 1.0 ND2 A:ASN366 3.0 39.8 1.0 F12 A:KMS503 3.4 0.3 1.0 CE1 A:TYR357 3.5 34.8 1.0 NE2 A:GLN247 3.5 49.1 1.0 OD1 A:ASN366 3.6 36.7 1.0 CZ A:TYR357 3.7 38.0 1.0 CG A:ASN366 3.7 34.7 1.0 F13 A:KMS503 3.9 0.5 1.0 OH A:TYR331 4.0 46.5 1.0 NH2 A:ARG250 4.2 69.5 1.0 OE1 A:GLN247 4.3 47.5 1.0 CD A:GLN247 4.3 41.1 1.0 C12 A:KMS503 4.5 0.0 1.0 CZ2 A:TRP330 4.6 38.0 1.0 NE1 A:TRP330 4.7 39.0 1.0 C13 A:KMS503 4.7 0.1 1.0 CD1 A:TYR357 4.7 36.2 1.0 OE1 A:GLU361 4.9 55.4 1.0 CE2 A:TRP330 5.0 38.3 1.0

Chlorine binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-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-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl507 b:41.2 occ:1.00 OH B:TYR357 2.8 20.7 1.0 O B:HOH734 3.0 37.8 1.0 NE2 B:GLN247 3.1 24.7 1.0 O B:HOH627 3.3 42.7 1.0 F12 B:KMS503 3.3 0.5 1.0 ND2 B:ASN366 3.4 22.1 1.0 CE1 B:TYR357 3.5 17.6 1.0 CZ B:TYR357 3.6 18.5 1.0 NH1 B:ARG250 3.8 66.9 1.0 OH B:TYR331 3.9 26.8 1.0 OD1 B:ASN366 4.0 23.0 1.0 OE1 B:GLN247 4.0 28.0 1.0 CD B:GLN247 4.0 27.8 1.0 F13 B:KMS503 4.1 0.2 1.0 CG B:ASN366 4.1 24.1 1.0 C12 B:KMS503 4.5 0.6 1.0 O B:HOH787 4.6 35.0 1.0 NE1 B:TRP330 4.8 17.8 1.0 CZ2 B:TRP330 4.8 23.9 1.0 CD1 B:TYR357 4.8 17.5 1.0 C13 B:KMS503 4.8 0.3 1.0 OE1 B:GLU361 4.8 43.6 1.0 CE2 B:TYR357 4.9 20.1 1.0 CZ B:TYR331 4.9 23.0 1.0

Chlorine binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-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-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl509 b:46.9 occ:1.00 OH C:TYR357 2.9 34.0 1.0 F12 C:KMS503 3.1 0.6 1.0 ND2 C:ASN366 3.3 30.3 1.0 NE2 C:GLN247 3.3 42.3 1.0 CE1 C:TYR357 3.4 31.2 1.0 CZ C:TYR357 3.6 31.6 1.0 O C:HOH723 3.8 51.8 1.0 OD1 C:ASN366 4.0 32.6 1.0 CG C:ASN366 4.1 30.4 1.0 O C:HOH712 4.1 43.5 1.0 NH2 C:ARG250 4.2 50.7 1.0 OH C:TYR331 4.2 47.8 1.0 CD C:GLN247 4.3 41.7 1.0 F13 C:KMS503 4.3 0.9 1.0 OE1 C:GLN247 4.3 35.6 1.0 C12 C:KMS503 4.4 0.6 1.0 OE1 C:GLU361 4.7 35.6 1.0 CD1 C:TYR357 4.7 28.0 1.0 C13 C:KMS503 4.8 0.3 1.0 NE1 C:TRP330 4.9 30.1 1.0 CE2 C:TYR357 5.0 27.5 1.0

Chlorine binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-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-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl506 b:38.8 occ:1.00 OH D:TYR357 2.8 28.5 1.0 O D:HOH748 2.9 37.9 1.0 F12 D:KMS503 3.1 0.1 1.0 NE2 D:GLN247 3.2 30.7 1.0 ND2 D:ASN366 3.4 26.9 1.0 CE1 D:TYR357 3.5 21.8 1.0 CZ D:TYR357 3.6 23.4 1.0 OH D:TYR331 4.0 28.8 1.0 NH2 D:ARG250 4.0 55.9 1.0 CD D:GLN247 4.0 34.8 1.0 OE1 D:GLN247 4.1 28.3 1.0 OD1 D:ASN366 4.1 25.8 1.0 F13 D:KMS503 4.1 0.1 1.0 C12 D:KMS503 4.2 0.1 1.0 CG D:ASN366 4.2 21.8 1.0 O D:HOH784 4.3 28.1 1.0 C08 D:KMS503 4.6 51.7 1.0 C13 D:KMS503 4.6 0.6 1.0 OE1 D:GLU361 4.7 26.2 1.0 CD1 D:TYR357 4.8 20.3 1.0 O D:HOH629 4.9 52.4 1.0 NE1 D:TRP330 4.9 21.1 1.0 CZ2 D:TRP330 4.9 26.8 1.0 CZ D:ARG250 4.9 48.1 1.0 CE2 D:TYR357 5.0 20.0 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