Zinc in PDB 6nh1: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn-1-Yl)Phenethyl)- 4-Methylpyridin-2-Amine

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn-1-Yl)Phenethyl)- 4-Methylpyridin-2-Amine, PDB code: 6nh1 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)	38.99 / 2.22
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.264, 152.461, 108.816, 90.00, 90.73, 90.00
R / Rfree (%)	21.2 / 28

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Prop-1-Yn-1-Yl)Phenethyl)- 4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Iron	(Fe)	4 atoms
Gadolinium	(Gd)	4 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-(3-(Methylamino)Prop-1-Yn-1-Yl)Phenethyl)- 4-Methylpyridin-2-Amine (pdb code 6nh1). 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-(3-(Methylamino)Prop-1-Yn-1-Yl)Phenethyl)- 4-Methylpyridin-2-Amine, PDB code: 6nh1:
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-(3-(Methylamino)Prop-1-Yn-1-Yl)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-(3-(Methylamino)Prop-1-Yn-1-Yl)Phenethyl)- 4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn506 b:73.2 occ:1.00 SG A:CYS94 2.2 77.8 1.0 SG B:CYS99 2.4 69.1 1.0 SG A:CYS99 2.4 74.7 1.0 CB A:CYS99 2.4 83.9 1.0 SG B:CYS94 2.5 68.3 1.0 CB A:CYS94 3.2 71.3 1.0 CB B:CYS99 3.3 58.3 1.0 CA A:CYS99 3.4 86.7 1.0 CB B:CYS94 3.5 65.3 1.0 CA B:CYS99 3.9 54.8 1.0 N A:GLY101 4.0 62.5 1.0 C A:CYS99 4.0 86.1 1.0 N A:LEU100 4.1 84.3 1.0 N B:GLY101 4.2 54.7 1.0 N B:LEU100 4.2 58.0 1.0 CA A:GLY101 4.4 65.6 1.0 C B:CYS99 4.5 64.6 1.0 CA B:GLY101 4.5 53.1 1.0 CA A:CYS94 4.6 67.5 1.0 N A:CYS99 4.7 70.7 1.0 CA B:CYS94 4.9 60.2 1.0 O A:CYS99 5.0 79.8 1.0 C A:LEU100 5.0 69.5 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-(3-(Methylamino)Prop-1-Yn-1-Yl)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-(3-(Methylamino)Prop-1-Yn-1-Yl)Phenethyl)- 4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn509 b:60.3 occ:0.71 OD2 B:ASP369 2.0 60.7 1.0 OD1 B:ASP369 2.1 67.0 1.0 O B:HOH611 2.1 47.2 1.0 O B:HOH635 2.2 37.8 1.0 NE2 A:HIS461 2.2 68.6 1.0 CG B:ASP369 2.4 47.0 1.0 CE1 A:HIS461 3.2 69.5 1.0 CD2 A:HIS461 3.2 64.0 1.0 CG B:ARG365 3.7 64.2 1.0 CB B:ASP369 3.9 53.4 1.0 CB B:ARG365 4.2 43.7 1.0 CA B:ARG365 4.2 50.1 1.0 O4 B:H4B503 4.3 0.1 1.0 CE1 B:HIS371 4.3 71.8 1.0 ND1 A:HIS461 4.3 68.3 1.0 CG A:HIS461 4.4 63.2 1.0 CE2 A:PHE460 4.4 51.3 1.0 OG A:SER455 4.5 67.4 1.0 NE2 B:HIS371 4.6 70.3 1.0 CD2 A:PHE460 4.7 50.9 1.0 CB A:SER455 4.8 51.8 1.0 CA B:ASP369 4.9 48.4 1.0 CD B:ARG365 4.9 75.2 1.0 O B:ARG365 4.9 49.2 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-(3-(Methylamino)Prop-1-Yn-1-Yl)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-(3-(Methylamino)Prop-1-Yn-1-Yl)Phenethyl)- 4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn505 b:61.6 occ:1.00 SG C:CYS94 2.1 59.6 1.0 SG C:CYS99 2.4 62.8 1.0 SG D:CYS94 2.5 65.3 1.0 SG D:CYS99 2.5 63.1 1.0 CB C:CYS99 2.6 62.1 1.0 CB D:CYS99 3.2 51.2 1.0 CB C:CYS94 3.2 66.3 1.0 CB D:CYS94 3.4 61.0 1.0 CA C:CYS99 3.4 65.3 1.0 CA D:CYS99 3.8 49.9 1.0 N C:GLY101 3.9 53.1 1.0 N C:LEU100 3.9 71.8 1.0 N D:GLY101 4.0 65.8 1.0 C C:CYS99 4.0 72.6 1.0 N D:LEU100 4.1 55.9 1.0 CA D:GLY101 4.3 60.8 1.0 CA C:GLY101 4.4 69.3 1.0 C D:CYS99 4.4 62.6 1.0 CA C:CYS94 4.6 62.1 1.0 N C:CYS99 4.8 57.8 1.0 CA D:CYS94 4.8 55.3 1.0 C C:LEU100 4.9 56.3 1.0 C D:LEU100 4.9 57.3 1.0 O C:CYS99 5.0 73.0 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-(3-(Methylamino)Prop-1-Yn-1-Yl)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-(3-(Methylamino)Prop-1-Yn-1-Yl)Phenethyl)- 4-Methylpyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn508 b:57.0 occ:0.71 OD2 D:ASP369 2.0 63.7 1.0 O D:HOH641 2.0 39.5 1.0 NE2 C:HIS461 2.2 85.2 1.0 OD1 D:ASP369 2.3 74.6 1.0 O D:HOH639 2.4 52.0 1.0 CG D:ASP369 2.5 65.3 1.0 CE1 C:HIS461 3.1 80.1 1.0 CD2 C:HIS461 3.3 80.3 1.0 CG D:ARG365 3.9 64.9 1.0 CB D:ASP369 4.0 58.3 1.0 ND1 C:HIS461 4.3 79.9 1.0 CE1 D:HIS371 4.3 67.7 1.0 CB D:ARG365 4.4 52.7 1.0 CG C:HIS461 4.4 76.5 1.0 CA D:ARG365 4.4 53.5 1.0 NE2 D:HIS371 4.4 68.9 1.0 CD D:ARG365 4.5 68.5 1.0 CE1 C:PHE460 4.6 50.0 1.0 CD1 C:PHE460 4.7 53.3 1.0 CB C:SER455 4.8 55.5 1.0 OG C:SER455 4.9 57.5 1.0 O D:ARG365 4.9 51.7 1.0 O4 D:H4B502 4.9 0.7 1.0 CA D:ASP369 4.9 53.0 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