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

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1-Methylazetidin-2-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nhf 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)	49.50 / 1.83
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.336, 152.557, 108.524, 90.00, 90.70, 90.00
R / Rfree (%)	18.3 / 21.9

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1-Methylazetidin-2-Yl)Ethyl) Phenethyl)-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 Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1-Methylazetidin-2-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine (pdb code 6nhf). 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 (S)-6-(2,3-Difluoro-5-(2-(1-Methylazetidin-2-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nhf:
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 (S)-6-(2,3-Difluoro-5-(2-(1-Methylazetidin-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 (S)-6-(2,3-Difluoro-5-(2-(1-Methylazetidin-2-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl509 b:68.3 occ:1.00 OH A:TYR357 2.9 47.6 1.0 O A:HOH622 3.0 51.1 1.0 O A:HOH634 3.1 68.8 1.0 ND2 A:ASN366 3.2 44.5 1.0 NE2 A:GLN247 3.3 57.4 1.0 CE1 A:TYR357 3.5 43.7 1.0 CZ A:TYR357 3.6 50.9 1.0 OD1 A:ASN366 3.8 45.4 1.0 CG A:ASN366 3.9 40.3 1.0 OH A:TYR331 3.9 54.6 1.0 NH2 A:ARG250 4.1 67.1 1.0 OE1 A:GLN247 4.1 58.6 1.0 CD A:GLN247 4.2 57.4 1.0 CZ2 A:TRP330 4.6 45.0 1.0 NE1 A:TRP330 4.7 42.1 1.0 CD1 A:TYR357 4.7 45.0 1.0 OE1 A:GLU361 4.8 58.1 1.0 CZ A:TYR331 4.9 55.0 1.0 C09 A:KNV503 4.9 83.4 1.0

Chlorine binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1-Methylazetidin-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 (S)-6-(2,3-Difluoro-5-(2-(1-Methylazetidin-2-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl507 b:50.1 occ:1.00 OH B:TYR357 2.8 32.3 1.0 O B:HOH687 2.8 41.2 1.0 O B:HOH609 3.1 47.2 1.0 NE2 B:GLN247 3.2 32.0 1.0 ND2 B:ASN366 3.3 33.4 1.0 CE1 B:TYR357 3.5 27.0 1.0 CZ B:TYR357 3.6 30.4 1.0 NH1 B:ARG250 3.9 56.9 1.0 OH B:TYR331 3.9 35.4 1.0 OD1 B:ASN366 4.0 39.1 1.0 OE1 B:GLN247 4.0 33.8 1.0 CD B:GLN247 4.0 33.9 1.0 CG B:ASN366 4.0 37.9 1.0 O B:HOH755 4.4 44.4 1.0 NE1 B:TRP330 4.7 28.2 1.0 C09 B:KNV503 4.8 73.3 1.0 CZ2 B:TRP330 4.8 30.1 1.0 CD1 B:TYR357 4.8 26.7 1.0 OE1 B:GLU361 4.8 36.8 1.0 CE2 B:TYR357 5.0 26.0 1.0 CZ B:ARG250 5.0 52.1 1.0 CZ B:TYR331 5.0 30.3 1.0

Chlorine binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1-Methylazetidin-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 (S)-6-(2,3-Difluoro-5-(2-(1-Methylazetidin-2-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl509 b:57.9 occ:1.00 OH C:TYR357 2.9 43.9 1.0 NE2 C:GLN247 3.2 54.5 1.0 ND2 C:ASN366 3.3 40.5 1.0 CE1 C:TYR357 3.5 40.3 1.0 CZ C:TYR357 3.6 41.0 1.0 OD1 C:ASN366 3.9 45.4 1.0 CG C:ASN366 4.0 40.0 1.0 NH2 C:ARG250 4.1 59.4 1.0 OH C:TYR331 4.1 52.5 1.0 CD C:GLN247 4.2 56.4 1.0 OE1 C:GLN247 4.2 52.1 1.0 C09 C:KNV503 4.7 88.2 1.0 CD1 C:TYR357 4.7 37.0 1.0 OE1 C:GLU361 4.8 44.2 1.0 NE1 C:TRP330 4.9 41.2 1.0 CE2 C:TYR357 5.0 36.8 1.0

Chlorine binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1-Methylazetidin-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 (S)-6-(2,3-Difluoro-5-(2-(1-Methylazetidin-2-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl506 b:50.0 occ:1.00 O D:HOH721 2.6 45.0 1.0 OH D:TYR357 3.0 37.3 1.0 O D:HOH617 3.0 43.1 1.0 NE2 D:GLN247 3.2 35.1 1.0 ND2 D:ASN366 3.4 36.0 1.0 CE1 D:TYR357 3.6 31.2 1.0 CZ D:TYR357 3.8 31.9 1.0 NH2 D:ARG250 3.8 57.8 1.0 OH D:TYR331 4.0 41.7 1.0 OD1 D:ASN366 4.0 37.5 1.0 CD D:GLN247 4.1 45.3 1.0 CG D:ASN366 4.1 35.6 1.0 OE1 D:GLN247 4.2 41.1 1.0 O D:HOH756 4.3 38.5 1.0 C09 D:KNV503 4.5 69.3 1.0 O D:HOH607 4.8 56.8 1.0 OE1 D:GLU361 4.8 35.2 1.0 CZ D:ARG250 4.9 58.5 1.0 CZ2 D:TRP330 4.9 28.2 1.0 CD1 D:TYR357 4.9 28.7 1.0 C16 D:KNV503 4.9 0.2 1.0 NE1 D:TRP330 4.9 33.8 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