Zinc 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
Iron	(Fe)	4 atoms
Gadolinium	(Gd)	4 atoms
Chlorine	(Cl)	7 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-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine (pdb code 6nh4). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 6 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-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nh4:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6;

Zinc binding site 1 out of 6 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 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-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn505 b:28.1 occ:1.00 SG B:CYS94 2.3 28.6 1.0 SG B:CYS99 2.3 26.4 1.0 SG A:CYS99 2.3 25.2 1.0 SG A:CYS94 2.4 33.8 1.0 CB B:CYS99 3.2 24.4 1.0 CB B:CYS94 3.3 24.6 1.0 CB A:CYS99 3.4 22.8 1.0 CB A:CYS94 3.5 26.1 1.0 CA B:CYS99 3.6 24.9 1.0 CA A:CYS99 3.8 33.4 1.0 N B:GLY101 3.8 23.2 1.0 N B:LEU100 3.9 25.4 1.0 N A:GLY101 4.2 35.4 1.0 N A:LEU100 4.2 23.9 1.0 C B:CYS99 4.2 32.4 1.0 CA B:GLY101 4.3 21.3 1.0 C A:CYS99 4.4 35.9 1.0 CA A:GLY101 4.5 27.3 1.0 CA B:CYS94 4.7 28.4 1.0 C B:LEU100 4.8 29.8 1.0 CA A:CYS94 4.9 30.9 1.0 N B:CYS99 4.9 30.1 1.0 CA B:LEU100 5.0 24.2 1.0 C A:LEU100 5.0 36.4 1.0

Zinc binding site 2 out of 6 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 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-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn506 b:39.5 occ:1.00 NE2 B:HIS461 2.0 57.2 1.0 OD2 A:ASP369 2.0 36.6 1.0 O B:HOH702 2.2 11.2 1.0 OD1 A:ASP369 2.2 37.9 1.0 O A:HOH685 2.4 8.7 1.0 CE1 B:HIS461 2.4 38.0 1.0 CG A:ASP369 2.4 30.5 1.0 CD2 B:HIS461 3.3 37.4 1.0 ND1 B:HIS461 3.7 29.7 1.0 O A:HOH631 3.9 33.8 1.0 CB A:ASP369 4.0 33.8 1.0 CG A:ARG365 4.0 38.9 1.0 CG B:HIS461 4.1 32.8 1.0 CE1 A:HIS371 4.1 35.6 1.0 O B:HOH650 4.3 41.8 1.0 CB A:ARG365 4.5 31.3 1.0 CD A:ARG365 4.5 38.5 1.0 CA A:ARG365 4.6 27.0 1.0 CE2 B:PHE460 4.6 25.2 1.0 CD2 B:PHE460 4.7 19.6 1.0 CB B:SER455 4.7 19.6 1.0 NE2 A:HIS371 4.7 42.1 1.0 CA A:ASP369 4.9 29.4 1.0 O A:ARG365 4.9 19.9 1.0

Zinc binding site 3 out of 6 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 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-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn510 b:33.4 occ:1.00 OD2 B:ASP369 2.0 23.9 1.0 NE2 A:HIS461 2.1 29.2 1.0 O B:HOH745 2.2 4.2 1.0 OD1 B:ASP369 2.3 24.4 1.0 O B:HOH740 2.4 11.1 1.0 CG B:ASP369 2.5 25.1 1.0 CE1 A:HIS461 2.9 21.4 1.0 CD2 A:HIS461 3.3 25.4 1.0 CG B:ARG365 3.5 30.9 1.0 O B:HOH663 3.9 23.7 1.0 CB B:ASP369 4.1 23.9 1.0 ND1 A:HIS461 4.1 24.7 1.0 O B:HOH720 4.1 39.5 1.0 CB B:ARG365 4.2 21.2 1.0 CD B:ARG365 4.3 31.7 1.0 CE1 B:HIS371 4.3 35.6 1.0 CE2 A:PHE460 4.3 22.0 1.0 CG A:HIS461 4.3 23.1 1.0 O B:HOH707 4.4 28.4 1.0 CA B:ARG365 4.4 14.4 1.0 NE2 B:HIS371 4.5 36.5 1.0 CD2 A:PHE460 4.6 22.0 1.0 O A:HOH692 4.6 24.2 1.0 O B:HOH693 4.6 16.7 1.0 CB A:SER455 4.7 22.9 1.0 O B:ARG365 4.9 15.7 1.0

Zinc binding site 4 out of 6 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 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-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn506 b:26.9 occ:1.00 SG D:CYS99 2.3 29.7 1.0 SG C:CYS94 2.4 29.8 1.0 SG C:CYS99 2.4 26.3 1.0 SG D:CYS94 2.4 27.7 1.0 CB C:CYS99 3.2 19.5 1.0 CB D:CYS99 3.3 20.6 1.0 CB D:CYS94 3.4 25.9 1.0 CB C:CYS94 3.4 21.9 1.0 CA D:CYS99 3.7 26.7 1.0 CA C:CYS99 3.7 29.3 1.0 N D:GLY101 3.9 17.8 1.0 N C:GLY101 4.0 23.2 1.0 N D:LEU100 4.0 23.9 1.0 N C:LEU100 4.2 32.2 1.0 C D:CYS99 4.3 28.3 1.0 CA D:GLY101 4.3 16.9 1.0 C C:CYS99 4.3 30.3 1.0 CA C:GLY101 4.4 24.1 1.0 CA D:CYS94 4.8 30.8 1.0 CA C:CYS94 4.8 30.1 1.0 C D:LEU100 4.8 26.4 1.0 C C:LEU100 4.9 25.1 1.0

Zinc binding site 5 out of 6 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 Zinc with other atoms in the Zn 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:Zn507 b:35.7 occ:0.95 OD2 C:ASP369 2.0 33.5 1.0 O C:HOH693 2.0 11.1 1.0 NE2 D:HIS461 2.2 35.8 1.0 O C:HOH731 2.4 9.7 1.0 CG C:ASP369 2.8 28.5 1.0 OD1 C:ASP369 2.9 32.9 1.0 CE1 D:HIS461 3.2 32.9 1.0 CD2 D:HIS461 3.2 34.5 1.0 O C:HOH649 3.6 37.4 1.0 CG C:ARG365 3.9 22.7 1.0 CB C:ARG365 4.2 14.5 1.0 CB C:ASP369 4.2 26.8 1.0 O C:HOH722 4.2 54.3 1.0 CD C:ARG365 4.2 31.1 1.0 CE2 D:PHE460 4.3 24.1 1.0 ND1 D:HIS461 4.3 29.5 1.0 CE1 C:HIS371 4.4 29.7 1.0 CG D:HIS461 4.4 30.1 1.0 CA C:ARG365 4.5 14.4 1.0 CD2 D:PHE460 4.6 18.8 1.0 O4 C:H4B503 4.7 79.7 1.0 NE2 C:HIS371 4.7 27.7 1.0 CB D:SER455 4.7 25.4 1.0

Zinc binding site 6 out of 6 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 Zinc with other atoms in the Zn 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:Zn513 b:27.9 occ:0.93 OD2 D:ASP369 2.1 21.9 1.0 NE2 C:HIS461 2.2 21.9 1.0 O D:HOH738 2.3 9.6 1.0 OD1 D:ASP369 2.4 19.7 1.0 O D:HOH749 2.4 9.9 1.0 CG D:ASP369 2.6 18.2 1.0 CE1 C:HIS461 3.0 19.5 1.0 CD2 C:HIS461 3.3 19.8 1.0 O D:HOH639 3.9 20.6 1.0 CG D:ARG365 4.0 24.4 1.0 CB D:ASP369 4.1 15.9 1.0 ND1 C:HIS461 4.2 19.9 1.0 CE1 D:HIS371 4.2 21.9 1.0 CG C:HIS461 4.4 20.6 1.0 CE2 C:PHE460 4.4 20.5 1.0 CB D:ARG365 4.5 13.4 1.0 CD D:ARG365 4.5 27.6 1.0 CA D:ARG365 4.5 14.8 1.0 O D:HOH754 4.6 21.8 1.0 CD2 C:PHE460 4.6 15.8 1.0 NE2 D:HIS371 4.6 30.7 1.0 O D:HOH700 4.8 17.9 1.0 CB C:SER455 4.8 16.8 1.0 O D:HOH742 4.9 15.6 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