Chlorine in PDB 6nh3: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-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 (S)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine, PDB code: 6nh3 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)	88.87 / 2.01
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.469, 153.089, 109.150, 90.00, 90.80, 90.00
R / Rfree (%)	20.6 / 25.7

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

Fluorine	(F)	8 atoms
Zinc	(Zn)	6 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-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine (pdb code 6nh3). 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-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine, PDB code: 6nh3:
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-(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 (S)-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:Cl507 b:55.4 occ:1.00 OH A:TYR357 3.0 43.5 1.0 NE2 A:GLN247 3.4 54.0 1.0 ND2 A:ASN366 3.5 45.4 1.0 CE1 A:TYR357 3.5 35.4 1.0 NH2 A:ARG365 3.5 68.4 1.0 CZ A:TYR357 3.7 41.1 1.0 OD1 A:ASN366 3.9 47.6 1.0 OE1 A:GLN247 3.9 47.2 1.0 CD A:GLN247 4.1 54.2 1.0 CG A:ASN366 4.1 45.9 1.0 OH A:TYR331 4.2 59.3 1.0 NH2 A:ARG250 4.4 76.2 1.0 C09 A:KL4502 4.5 58.8 1.0 CZ A:ARG365 4.5 64.2 1.0 NE A:ARG365 4.6 61.4 1.0 CD1 A:TYR357 4.8 38.9 1.0 OE1 A:GLU361 4.8 48.5 1.0 CZ2 A:TRP330 4.8 41.1 1.0 NE1 A:TRP330 4.9 42.4 1.0 C11 A:KL4502 4.9 72.0 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-(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 (S)-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:Cl806 b:37.6 occ:1.00 O B:HOH985 2.8 32.9 1.0 OH B:TYR357 3.0 31.2 1.0 ND2 B:ASN366 3.3 28.7 1.0 NE2 B:GLN247 3.3 26.3 1.0 NH2 B:ARG365 3.4 39.7 1.0 CE1 B:TYR357 3.6 24.5 1.0 CZ B:TYR357 3.8 23.1 1.0 NH2 B:ARG250 3.9 72.7 1.0 OD1 B:ASN366 3.9 37.2 1.0 CG B:ASN366 4.0 36.0 1.0 OH B:TYR331 4.1 34.4 1.0 OE1 B:GLN247 4.1 29.5 1.0 CD B:GLN247 4.2 32.6 1.0 CZ B:ARG365 4.3 39.1 1.0 NE B:ARG365 4.3 37.4 1.0 C09 B:KL4803 4.5 34.0 1.0 OE1 B:GLU361 4.7 37.5 1.0 C11 B:KL4803 4.7 53.3 1.0 CZ2 B:TRP330 4.9 21.2 1.0 CD1 B:TYR357 4.9 21.7 1.0 CZ B:ARG250 4.9 59.4 1.0 NE1 B:TRP330 4.9 27.3 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-(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 (S)-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:Cl508 b:54.0 occ:1.00 O C:HOH672 3.2 52.1 1.0 OH C:TYR357 3.2 42.4 1.0 NH2 C:ARG365 3.2 66.9 1.0 NE2 C:GLN247 3.2 55.2 1.0 ND2 C:ASN366 3.3 41.9 1.0 CE1 C:TYR357 3.7 42.0 1.0 OD1 C:ASN366 3.8 50.2 1.0 CZ C:TYR357 3.9 39.5 1.0 CG C:ASN366 4.0 44.3 1.0 NH2 C:ARG250 4.0 72.3 1.0 CD C:GLN247 4.2 53.5 1.0 OH C:TYR331 4.2 55.9 1.0 CZ C:ARG365 4.3 61.0 1.0 OE1 C:GLN247 4.3 52.6 1.0 NE C:ARG365 4.4 63.1 1.0 C09 C:KL4502 4.5 57.5 1.0 C11 C:KL4502 4.7 62.9 1.0 OE1 C:GLU361 4.9 51.9 1.0 C12 C:KL4502 4.9 59.3 1.0 CD1 C:TYR357 5.0 42.5 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-(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 (S)-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:Cl506 b:36.6 occ:1.00 O D:HOH760 2.9 37.3 1.0 OH D:TYR357 3.1 35.9 1.0 NE2 D:GLN247 3.3 39.2 1.0 NH2 D:ARG250 3.3 48.6 1.0 ND2 D:ASN366 3.3 32.7 1.0 NH2 D:ARG365 3.3 35.0 1.0 CE1 D:TYR357 3.6 22.0 1.0 CZ D:TYR357 3.8 26.3 1.0 OD1 D:ASN366 3.8 34.4 1.0 CG D:ASN366 4.0 33.5 1.0 OH D:TYR331 4.1 34.9 1.0 OE1 D:GLN247 4.1 42.2 1.0 CD D:GLN247 4.1 42.0 1.0 CZ D:ARG365 4.3 38.1 1.0 NE D:ARG365 4.4 33.3 1.0 CZ D:ARG250 4.4 56.1 1.0 C09 D:KL4502 4.5 30.8 1.0 C11 D:KL4502 4.7 51.7 1.0 CD1 D:TYR357 4.9 24.3 1.0 NE1 D:TRP330 5.0 29.5 1.0 CZ2 D:TRP330 5.0 27.5 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