Zinc 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
Iron	(Fe)	4 atoms
Gadolinium	(Gd)	2 atoms
Chlorine	(Cl)	4 atoms

The binding sites of Zinc 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 Zinc atom.
In total 4 binding sites of Zinc 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 Zinc binding site number: 1; 2; 3; 4;

Zinc 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 Zinc with other atoms in the Zn 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:Zn507 b:41.6 occ:1.00 SG B:CYS99 2.4 36.5 1.0 SG A:CYS99 2.4 43.0 1.0 SG A:CYS94 2.4 52.5 1.0 SG B:CYS94 2.4 43.6 1.0 CB B:CYS99 3.1 37.8 1.0 CB A:CYS99 3.2 38.9 1.0 CB A:CYS94 3.4 52.5 1.0 CB B:CYS94 3.4 44.9 1.0 CA A:CYS99 3.7 50.9 1.0 CA B:CYS99 3.7 44.2 1.0 N B:GLY101 4.0 42.3 1.0 N A:GLY101 4.1 46.9 1.0 N A:LEU100 4.1 53.8 1.0 N B:LEU100 4.2 36.0 1.0 C A:CYS99 4.3 51.4 1.0 CA B:GLY101 4.3 37.1 1.0 C B:CYS99 4.3 48.8 1.0 CA A:GLY101 4.4 47.2 1.0 CA A:CYS94 4.8 59.1 1.0 CA B:CYS94 4.8 45.3 1.0 C A:LEU100 4.9 49.7 1.0 N B:CYS99 4.9 41.0 1.0 N A:CYS99 5.0 45.5 1.0

Zinc 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 Zinc with other atoms in the Zn 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 A:Zn510 b:0.2 occ:1.00 OD2 B:ASP369 2.0 0.6 1.0 OD1 B:ASP369 2.0 0.4 1.0 O B:HOH722 2.2 0.6 1.0 NE2 A:HIS461 2.2 81.1 1.0 CG B:ASP369 2.3 92.4 1.0 O B:HOH761 2.6 0.6 1.0 CD2 A:HIS461 3.1 59.8 1.0 CE1 A:HIS461 3.2 57.8 1.0 O B:HOH748 3.5 0.1 1.0 CB B:ASP369 3.8 52.5 1.0 CG B:ARG365 4.0 52.7 1.0 CE1 B:HIS371 4.1 41.9 1.0 CE1 A:PHE460 4.2 35.6 1.0 O B:HOH657 4.2 46.0 1.0 ND1 A:HIS461 4.3 59.2 1.0 CG A:HIS461 4.3 45.0 1.0 CB A:SER455 4.3 25.7 1.0 O A:HOH652 4.3 30.5 1.0 CB B:ARG365 4.5 33.7 1.0 CA B:ARG365 4.5 30.8 1.0 NE2 B:HIS371 4.5 44.6 1.0 CD1 A:PHE460 4.5 32.8 1.0 CA B:ASP369 4.6 41.5 1.0 O B:ARG365 4.8 30.0 1.0 O B:HOH767 4.9 66.2 1.0 CD B:ARG365 4.9 64.0 1.0 OG A:SER455 4.9 33.1 1.0

Zinc 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 Zinc with other atoms in the Zn 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:Zn506 b:35.6 occ:1.00 SG C:CYS94 2.3 39.1 1.0 SG C:CYS99 2.3 38.2 1.0 SG D:CYS99 2.4 37.0 1.0 SG D:CYS94 2.5 37.9 1.0 CB C:CYS99 3.1 32.5 1.0 CB D:CYS99 3.1 35.4 1.0 CB C:CYS94 3.3 41.2 1.0 CB D:CYS94 3.4 39.6 1.0 CA C:CYS99 3.7 43.5 1.0 CA D:CYS99 3.7 43.3 1.0 N D:GLY101 3.9 38.1 1.0 N C:GLY101 4.0 39.7 1.0 N D:LEU100 4.2 35.4 1.0 N C:LEU100 4.2 44.5 1.0 CA D:GLY101 4.3 35.8 1.0 C C:CYS99 4.3 43.3 1.0 C D:CYS99 4.3 41.8 1.0 CA C:GLY101 4.4 43.0 1.0 CA C:CYS94 4.7 48.5 1.0 CA D:CYS94 4.8 46.8 1.0 C D:LEU100 4.9 38.2 1.0 N C:CYS99 4.9 43.3 1.0 N D:CYS99 5.0 42.2 1.0

Zinc 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 Zinc with other atoms in the Zn 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 C:Zn510 b:37.0 occ:0.48 OD2 D:ASP369 2.0 44.1 1.0 O D:HOH751 2.2 28.9 1.0 OD1 D:ASP369 2.2 40.0 1.0 NE2 C:HIS461 2.3 60.5 1.0 O C:HOH685 2.4 30.4 1.0 CG D:ASP369 2.4 38.3 1.0 O C:HOH700 2.7 39.1 1.0 CE1 C:HIS461 3.2 58.8 1.0 CD2 C:HIS461 3.3 61.1 1.0 CG D:ARG365 3.8 42.9 1.0 CB D:ASP369 4.0 32.7 1.0 O D:HOH658 4.0 39.4 1.0 CE1 D:HIS371 4.2 45.8 1.0 O D:HOH766 4.2 59.5 1.0 CB D:ARG365 4.3 29.9 1.0 ND1 C:HIS461 4.3 60.2 1.0 CD D:ARG365 4.4 53.9 1.0 CE1 C:PHE460 4.4 34.1 1.0 CA D:ARG365 4.4 30.9 1.0 CG C:HIS461 4.4 51.0 1.0 NE2 D:HIS371 4.5 47.5 1.0 O D:HOH683 4.6 38.2 1.0 CB C:SER455 4.7 36.0 1.0 CD1 C:PHE460 4.7 27.5 1.0 O D:ARG365 4.9 34.3 1.0 CA D:ASP369 4.9 34.4 1.0 O4 C:H4B509 5.0 82.9 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