Chlorine in PDB 6nh5: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-2- Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-2- Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nh5 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)	88.71 / 1.96
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.528, 152.760, 108.980, 90.00, 90.76, 90.00
R / Rfree (%)	19.7 / 24.1

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-2- Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine	(F)	8 atoms
Zinc	(Zn)	4 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 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-2- Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine (pdb code 6nh5). 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-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-2- Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nh5:
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-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-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 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-2- Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl509 b:67.8 occ:1.00 NE2 A:GLN247 3.1 59.9 1.0 OH A:TYR357 3.1 42.1 1.0 ND2 A:ASN366 3.3 41.1 1.0 O A:HOH699 3.5 62.2 1.0 CE1 A:TYR357 3.7 36.8 1.0 OH A:TYR331 3.8 55.4 1.0 NH2 A:ARG250 3.8 65.5 1.0 CZ A:TYR357 3.9 43.7 1.0 OD1 A:ASN366 3.9 41.8 1.0 CD A:GLN247 3.9 57.0 1.0 OE1 A:GLN247 3.9 51.1 1.0 CG A:ASN366 4.0 41.8 1.0 O A:HOH650 4.5 68.0 1.0 CZ2 A:TRP330 4.6 52.3 1.0 C09 A:KLD503 4.6 83.9 1.0 C11 A:KLD503 4.7 97.9 1.0 NE1 A:TRP330 4.8 48.5 1.0 CZ A:ARG250 4.9 65.0 1.0 CZ A:TYR331 4.9 59.0 1.0

Chlorine binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-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 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-2- Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl507 b:38.7 occ:1.00 O B:HOH670 2.9 33.9 1.0 OH B:TYR357 2.9 27.5 1.0 NH2 B:ARG365 2.9 57.3 1.0 NE2 B:GLN247 3.2 24.9 1.0 ND2 B:ASN366 3.3 26.5 1.0 CE1 B:TYR357 3.5 23.2 1.0 NH2 B:ARG250 3.6 44.4 1.0 CZ B:TYR357 3.7 24.0 1.0 OD1 B:ASN366 3.9 29.6 1.0 CZ B:ARG365 4.0 62.9 1.0 OH B:TYR331 4.0 30.5 1.0 CG B:ASN366 4.1 28.1 1.0 CD B:GLN247 4.1 31.3 1.0 OE1 B:GLN247 4.1 30.9 1.0 NE B:ARG365 4.5 56.1 1.0 C09 B:KLD503 4.6 48.9 1.0 OE1 B:GLU361 4.7 55.6 1.0 CZ2 B:TRP330 4.7 25.6 1.0 CZ B:ARG250 4.7 43.2 1.0 NE1 B:TRP330 4.8 29.3 1.0 CD1 B:TYR357 4.8 23.0 1.0 C11 B:KLD503 4.8 69.3 1.0

Chlorine binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-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 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-2- Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl508 b:52.2 occ:1.00 OH C:TYR357 3.0 40.6 1.0 O C:HOH673 3.0 52.6 1.0 NE2 C:GLN247 3.2 46.7 1.0 ND2 C:ASN366 3.2 32.5 1.0 CE1 C:TYR357 3.5 39.9 1.0 CZ C:TYR357 3.8 35.4 1.0 OD1 C:ASN366 3.9 40.9 1.0 CG C:ASN366 4.0 41.9 1.0 NH2 C:ARG250 4.0 45.7 1.0 OH C:TYR331 4.1 55.3 1.0 O C:HOH712 4.1 49.7 1.0 CD C:GLN247 4.2 51.2 1.0 OE1 C:GLN247 4.2 50.8 1.0 C09 C:KLD503 4.4 69.6 1.0 C11 C:KLD503 4.6 79.6 1.0 CD1 C:TYR357 4.8 39.5 1.0 OE1 C:GLU361 4.9 38.1 1.0 C12 C:KLD503 4.9 82.9 1.0 NE1 C:TRP330 4.9 34.8 1.0

Chlorine binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-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 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoro-1-Methylpyrrolidin-2- Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl507 b:38.3 occ:1.00 O D:HOH732 2.9 47.3 1.0 OH D:TYR357 3.0 31.9 1.0 NE2 D:GLN247 3.2 31.9 1.0 NH2 D:ARG365 3.2 61.6 1.0 ND2 D:ASN366 3.4 30.3 1.0 CE1 D:TYR357 3.6 25.5 1.0 NH2 D:ARG250 3.6 46.3 1.0 CZ D:TYR357 3.8 27.6 1.0 OD1 D:ASN366 4.0 35.1 1.0 OH D:TYR331 4.0 36.3 1.0 CD D:GLN247 4.1 35.7 1.0 OE1 D:GLN247 4.1 39.8 1.0 CG D:ASN366 4.1 32.1 1.0 CZ D:ARG365 4.3 56.6 1.0 NE D:ARG365 4.5 51.0 1.0 CZ D:ARG250 4.6 46.3 1.0 OE1 D:GLU361 4.8 40.6 1.0 CD1 D:TYR357 4.9 24.1 1.0 CZ2 D:TRP330 4.9 27.1 1.0 NE1 D:TRP330 5.0 28.6 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