Chlorine in PDB 6nh4: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-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-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nh4 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)	39.98 / 2.27
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.708, 152.546, 109.139, 90.00, 90.87, 90.00
R / Rfree (%)	19.2 / 25.1

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

Fluorine	(F)	12 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 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine (pdb code 6nh4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 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-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nh4:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-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-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl508 b:54.2 occ:1.00 NH2 A:ARG365 3.0 39.2 1.0 OH A:TYR357 3.2 26.5 1.0 ND2 A:ASN366 3.4 23.4 1.0 NE2 A:GLN247 3.5 37.2 1.0 CE1 A:TYR357 3.5 23.3 1.0 CZ A:TYR357 3.8 22.3 1.0 OD1 A:ASN366 4.0 21.0 1.0 OH A:TYR331 4.0 34.2 1.0 OE1 A:GLN247 4.0 30.4 1.0 NH2 A:ARG250 4.1 49.9 1.0 CG A:ASN366 4.1 25.7 1.0 CZ A:ARG365 4.1 48.5 1.0 CD A:GLN247 4.2 38.3 1.0 NE A:ARG365 4.4 47.6 1.0 C09 A:KLA502 4.6 44.9 1.0 OE1 A:GLU361 4.7 30.3 1.0 CD1 A:TYR357 4.8 23.6 1.0 CZ2 A:TRP330 4.9 35.7 1.0 C11 A:KLA502 5.0 57.8 1.0

Chlorine binding site 2 out of 7 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-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-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl506 b:24.4 occ:1.00 OH B:TYR357 2.9 26.9 1.0 O B:HOH677 3.0 33.7 1.0 NE2 B:GLN247 3.1 18.8 1.0 NH2 B:ARG365 3.3 35.7 1.0 ND2 B:ASN366 3.5 15.0 1.0 CE1 B:TYR357 3.6 12.0 1.0 CZ B:TYR357 3.7 27.9 1.0 NH2 B:ARG250 3.9 35.6 1.0 OD1 B:ASN366 3.9 17.5 1.0 CD B:GLN247 4.0 21.8 1.0 OE1 B:GLN247 4.1 17.3 1.0 OH B:TYR331 4.1 30.6 1.0 CG B:ASN366 4.2 21.5 1.0 CZ B:ARG365 4.4 34.5 1.0 NE B:ARG365 4.6 27.4 1.0 C09 B:KLA503 4.6 23.9 1.0 OE1 B:GLU361 4.8 33.8 1.0 C11 B:KLA503 4.8 37.6 1.0 CZ B:ARG250 4.9 35.8 1.0 CD1 B:TYR357 4.9 13.1 1.0 CZ2 B:TRP330 4.9 13.1 1.0

Chlorine binding site 3 out of 7 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-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-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl509 b:0.2 occ:1.00 CL C:CL511 3.0 0.9 1.0 O B:HOH771 3.4 36.0 1.0 GD C:GD512 3.7 1.0 1.0 CG1 B:VAL381 4.0 27.6 1.0

Chlorine binding site 4 out of 7 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-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-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl509 b:49.4 occ:1.00 OH C:TYR357 3.1 22.1 1.0 ND2 C:ASN366 3.3 18.3 1.0 NH2 C:ARG365 3.3 31.1 1.0 NE2 C:GLN247 3.4 39.0 1.0 CE1 C:TYR357 3.6 21.3 1.0 O C:HOH726 3.6 40.0 1.0 CZ C:TYR357 3.8 22.4 1.0 OD1 C:ASN366 3.9 31.9 1.0 CG C:ASN366 4.0 23.7 1.0 OH C:TYR331 4.1 34.4 1.0 NH2 C:ARG250 4.1 51.3 1.0 OE1 C:GLN247 4.1 39.3 1.0 CD C:GLN247 4.2 38.6 1.0 CZ C:ARG365 4.3 40.0 1.0 NE C:ARG365 4.5 34.7 1.0 C09 C:KLA504 4.7 47.4 1.0 OE1 C:GLU361 4.8 32.6 1.0 CD1 C:TYR357 4.8 23.3 1.0 C11 C:KLA504 5.0 52.6 1.0

Chlorine binding site 5 out of 7 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-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 5 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl510 b:0.1 occ:1.00 GD C:GD512 2.7 1.0 1.0 O B:HOH750 2.9 28.3 1.0 O C:HOH640 3.2 38.8 1.0 OD1 C:ASP386 4.0 42.7 1.0 NE C:ARG388 4.1 77.3 1.0 O C:LEU385 4.1 40.4 1.0 O B:HOH754 4.1 30.9 1.0 CG C:ARG388 4.3 63.5 1.0 N C:THR387 4.3 32.6 1.0 OG1 C:THR387 4.4 26.9 1.0 CA C:ASP386 4.4 40.1 1.0 CD C:ARG388 4.7 70.3 1.0 C C:ASP386 4.9 38.2 1.0 NH2 C:ARG388 4.9 70.4 1.0 CG C:ASP386 4.9 49.1 1.0 C C:LEU385 5.0 40.3 1.0 CZ C:ARG388 5.0 76.1 1.0

Chlorine binding site 6 out of 7 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-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 6 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl511 b:0.9 occ:1.00 GD C:GD512 2.7 1.0 1.0 CL B:CL509 3.0 0.2 1.0 CB C:ASP384 3.1 46.0 1.0 OD1 C:ASP384 3.4 83.1 1.0 CG C:ASP384 3.6 73.8 1.0 O C:ASP384 3.6 26.4 1.0 CA C:ASP384 3.6 27.4 1.0 C C:ASP384 3.9 27.4 1.0 O B:HOH754 4.2 30.9 1.0 O C:HOH640 4.5 38.8 1.0 OD2 C:ASP384 4.6 83.3 1.0 N C:ASP384 5.0 22.3 1.0

Chlorine binding site 7 out of 7 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-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 7 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl507 b:29.2 occ:1.00 NH2 D:ARG365 3.0 24.4 1.0 O D:HOH712 3.0 31.5 1.0 OH D:TYR357 3.1 21.2 1.0 NE2 D:GLN247 3.3 23.7 1.0 ND2 D:ASN366 3.4 21.3 1.0 OD1 D:ASN366 3.7 23.7 1.0 CE1 D:TYR357 3.7 12.5 1.0 NH2 D:ARG250 3.8 47.7 1.0 CZ D:TYR357 3.9 17.7 1.0 CG D:ASN366 4.0 16.9 1.0 OH D:TYR331 4.0 25.2 1.0 CZ D:ARG365 4.1 26.6 1.0 CD D:GLN247 4.2 23.7 1.0 OE1 D:GLN247 4.2 34.4 1.0 NE D:ARG365 4.3 27.0 1.0 C09 D:KLA502 4.6 18.2 1.0 CZ D:ARG250 4.8 46.0 1.0 OE1 D:GLU361 4.9 35.3 1.0 C11 D:KLA502 4.9 33.0 1.0 O D:HOH747 4.9 31.6 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