Chlorine in PDB 6nh2: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine, PDB code: 6nh2 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)	88.89 / 2.29
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	60.329, 153.769, 108.939, 90.00, 90.86, 90.00
R / Rfree (%)	17.3 / 22.2

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Zinc	(Zn)	6 atoms
Iron	(Fe)	4 atoms
Gadolinium	(Gd)	2 atoms

The binding sites of Chlorine atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine (pdb code 6nh2). 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 (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine, PDB code: 6nh2:
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 (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 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 (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl508 b:53.3 occ:1.00 OH A:TYR357 3.2 29.7 1.0 NH2 A:ARG365 3.2 42.8 1.0 O A:HOH709 3.2 46.2 1.0 NE2 A:GLN247 3.4 40.5 1.0 ND2 A:ASN366 3.4 23.6 1.0 CE1 A:TYR357 3.7 20.4 1.0 CZ A:TYR357 3.9 23.1 1.0 OD1 A:ASN366 3.9 27.1 1.0 OE1 A:GLN247 4.0 32.7 1.0 NH2 A:ARG250 4.1 54.2 1.0 OH A:TYR331 4.1 38.8 1.0 CG A:ASN366 4.1 27.9 1.0 CD A:GLN247 4.2 45.3 1.0 CZ A:ARG365 4.2 49.4 1.0 NE A:ARG365 4.4 51.8 1.0 C09 A:KMA503 4.4 50.0 1.0 C11 A:KMA503 4.5 59.0 1.0 OE1 A:GLU361 4.7 31.2 1.0 C16 A:KMA503 4.7 64.1 1.0 CD1 A:TYR357 4.9 20.0 1.0 C12 A:KMA503 4.9 66.9 1.0

Chlorine binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 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 (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl506 b:31.2 occ:1.00 O B:HOH719 2.9 32.2 1.0 OH B:TYR357 3.0 23.2 1.0 NH1 B:ARG365 3.0 31.2 1.0 ND2 B:ASN366 3.3 20.1 1.0 NE2 B:GLN247 3.3 20.8 1.0 CE1 B:TYR357 3.6 18.4 1.0 CZ B:TYR357 3.7 18.6 1.0 NH2 B:ARG250 3.8 46.4 1.0 OD1 B:ASN366 3.9 23.9 1.0 CG B:ASN366 4.0 19.4 1.0 OH B:TYR331 4.1 24.1 1.0 OE1 B:GLN247 4.1 27.8 1.0 CD B:GLN247 4.2 24.1 1.0 CZ B:ARG365 4.3 38.4 1.0 C09 B:KMA502 4.4 51.1 1.0 C11 B:KMA502 4.6 61.6 1.0 OE1 B:GLU361 4.7 30.4 1.0 C16 B:KMA502 4.8 64.7 1.0 CD1 B:TYR357 4.8 18.4 1.0 CZ2 B:TRP330 4.9 14.4 1.0 NE1 B:TRP330 5.0 23.9 1.0 CZ B:ARG250 5.0 35.9 1.0

Chlorine binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 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 (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl509 b:51.7 occ:1.00 OH C:TYR357 3.0 30.9 1.0 NH2 C:ARG365 3.1 47.8 1.0 ND2 C:ASN366 3.2 26.3 1.0 O C:HOH679 3.2 44.6 1.0 NE2 C:GLN247 3.5 25.6 1.0 CE1 C:TYR357 3.5 22.1 1.0 CZ C:TYR357 3.7 25.2 1.0 OD1 C:ASN366 3.8 31.6 1.0 CG C:ASN366 3.9 31.6 1.0 NH2 C:ARG250 4.1 56.7 1.0 OE1 C:GLN247 4.1 28.7 1.0 OH C:TYR331 4.1 38.9 1.0 CZ C:ARG365 4.2 61.4 1.0 CD C:GLN247 4.2 32.9 1.0 NE C:ARG365 4.4 61.9 1.0 C09 C:KMA504 4.4 51.6 1.0 C11 C:KMA504 4.5 58.4 1.0 OE1 C:GLU361 4.7 35.6 1.0 CD1 C:TYR357 4.8 28.6 1.0 C16 C:KMA504 4.8 58.6 1.0 C12 C:KMA504 4.9 55.8 1.0 NE1 C:TRP330 5.0 21.4 1.0

Chlorine binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 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 (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl508 b:32.0 occ:1.00 O D:HOH753 3.0 26.3 1.0 NH1 D:ARG365 3.0 35.0 1.0 OH D:TYR357 3.1 23.5 1.0 NE2 D:GLN247 3.3 26.8 1.0 ND2 D:ASN366 3.4 15.2 1.0 NH2 D:ARG250 3.5 49.0 1.0 CE1 D:TYR357 3.7 13.5 1.0 OD1 D:ASN366 3.8 28.9 1.0 CZ D:TYR357 3.9 19.4 1.0 CG D:ASN366 4.1 22.2 1.0 OH D:TYR331 4.1 26.4 1.0 OE1 D:GLN247 4.2 27.5 1.0 CD D:GLN247 4.2 25.8 1.0 CZ D:ARG365 4.3 35.7 1.0 C09 D:KMA503 4.4 51.1 1.0 C11 D:KMA503 4.5 61.5 1.0 CZ D:ARG250 4.6 39.8 1.0 C16 D:KMA503 4.7 65.6 1.0 CD D:ARG365 4.9 26.6 1.0 OE1 D:GLU361 4.9 21.7 1.0 CD1 D:TYR357 5.0 13.4 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