Zinc in PDB 6av7: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with HW69

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with HW69:
1.14.13.39;

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with HW69, PDB code: 6av7 was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.03 / 1.92
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.445, 152.355, 108.655, 90.00, 90.79, 90.00
R / Rfree (%)	20.4 / 25.4

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with HW69 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 HW69 (pdb code 6av7). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with HW69, PDB code: 6av7:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with HW69


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 HW69 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn506 b:53.5 occ:1.00 SG A:CYS99 2.3 53.5 1.0 SG B:CYS99 2.4 52.4 1.0 SG B:CYS94 2.4 55.4 1.0 SG A:CYS94 2.4 67.6 1.0 CB B:CYS99 3.1 45.5 1.0 CB A:CYS99 3.3 46.3 1.0 CB A:CYS94 3.4 61.1 1.0 CB B:CYS94 3.5 50.9 1.0 CA B:CYS99 3.6 54.3 1.0 CA A:CYS99 3.8 59.2 1.0 N A:GLY101 4.1 62.9 1.0 N A:LEU100 4.1 67.0 1.0 N B:GLY101 4.2 52.0 1.0 N B:LEU100 4.2 53.9 1.0 C A:CYS99 4.3 66.7 1.0 C B:CYS99 4.3 57.7 1.0 CA A:GLY101 4.4 57.0 1.0 CA B:GLY101 4.5 42.4 1.0 CA A:CYS94 4.8 67.5 1.0 CA B:CYS94 4.8 58.3 1.0 N B:CYS99 4.9 57.9 1.0 C A:LEU100 5.0 67.6 1.0

Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with HW69


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 HW69 within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn507 b:46.2 occ:1.00 SG C:CYS99 2.3 46.1 1.0 SG C:CYS94 2.4 48.5 1.0 SG D:CYS94 2.4 45.6 1.0 SG D:CYS99 2.5 46.9 1.0 CB C:CYS99 3.1 38.0 1.0 CB D:CYS99 3.2 50.9 1.0 CB D:CYS94 3.4 46.1 1.0 CB C:CYS94 3.4 53.7 1.0 CA C:CYS99 3.6 60.7 1.0 CA D:CYS99 3.7 50.8 1.0 N C:GLY101 4.1 48.2 1.0 N D:GLY101 4.1 49.9 1.0 N C:LEU100 4.2 61.0 1.0 N D:LEU100 4.2 55.2 1.0 C C:CYS99 4.2 53.5 1.0 CA D:GLY101 4.3 43.8 1.0 C D:CYS99 4.3 58.7 1.0 CA C:GLY101 4.5 54.5 1.0 O D:HOH724 4.7 57.4 1.0 CA D:CYS94 4.7 56.2 1.0 CA C:CYS94 4.8 54.8 1.0 N C:CYS99 4.9 50.9 1.0

H.T.Do, H.Y.Wang, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with A Fluorobenzene Linker. J. Med. Chem. V. 60 9360 2017.
ISSN: ISSN 1520-4804
PubMed: 29091437
DOI: 10.1021/ACS.JMEDCHEM.7B01356