Zinc in PDB 8ufs: Structure of Human Endothelial Nitric Oxide Synthase E361Q Mutant Heme Domain Obtain After Soaking Crystal with 4-Methyl-7-(4-Methyl-2,3,4, 5-Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride

The structure of Structure of Human Endothelial Nitric Oxide Synthase E361Q Mutant Heme Domain Obtain After Soaking Crystal with 4-Methyl-7-(4-Methyl-2,3,4, 5-Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride, PDB code: 8ufs 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)	39.10 / 2.05
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.821, 152.24, 108.492, 90, 90.78, 90
R / Rfree (%)	18.5 / 23.5

The structure of Structure of Human Endothelial Nitric Oxide Synthase E361Q Mutant Heme Domain Obtain After Soaking Crystal with 4-Methyl-7-(4-Methyl-2,3,4, 5-Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride also contains other interesting chemical elements:

Gadolinium	(Gd)	4 atoms
Iron	(Fe)	4 atoms
Chlorine	(Cl)	4 atoms
Calcium	(Ca)	1 atom

The binding sites of Zinc atom in the Structure of Human Endothelial Nitric Oxide Synthase E361Q Mutant Heme Domain Obtain After Soaking Crystal with 4-Methyl-7-(4-Methyl-2,3,4, 5-Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride (pdb code 8ufs). 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 E361Q Mutant Heme Domain Obtain After Soaking Crystal with 4-Methyl-7-(4-Methyl-2,3,4, 5-Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride, PDB code: 8ufs:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase E361Q Mutant Heme Domain Obtain After Soaking Crystal with 4-Methyl-7-(4-Methyl-2,3,4, 5-Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride


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 E361Q Mutant Heme Domain Obtain After Soaking Crystal with 4-Methyl-7-(4-Methyl-2,3,4, 5-Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn510 b:37.1 occ:1.00 SG A:CYS99 2.2 32.3 1.0 SG A:CYS94 2.4 38.6 1.0 SG B:CYS94 2.4 37.8 1.0 SG B:CYS99 2.4 31.9 1.0 CB A:CYS99 3.2 26.1 1.0 CB B:CYS99 3.2 27.2 1.0 CB A:CYS94 3.4 33.6 1.0 CB B:CYS94 3.4 36.7 1.0 CA A:CYS99 3.7 31.1 1.0 CA B:CYS99 3.7 33.9 1.0 N A:GLY101 4.0 38.7 1.0 N A:LEU100 4.1 34.5 1.0 N B:GLY101 4.2 28.7 1.0 C A:CYS99 4.2 39.7 1.0 N B:LEU100 4.2 28.5 1.0 CA A:GLY101 4.4 41.4 1.0 C B:CYS99 4.4 36.7 1.0 CA B:GLY101 4.5 29.1 1.0 CA A:CYS94 4.8 43.6 1.0 CA B:CYS94 4.8 37.1 1.0 C A:LEU100 4.9 41.1 1.0 N B:CYS99 5.0 34.6 1.0

Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase E361Q Mutant Heme Domain Obtain After Soaking Crystal with 4-Methyl-7-(4-Methyl-2,3,4, 5-Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride


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 E361Q Mutant Heme Domain Obtain After Soaking Crystal with 4-Methyl-7-(4-Methyl-2,3,4, 5-Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn509 b:26.7 occ:1.00 SG C:CYS99 2.3 26.9 1.0 SG C:CYS94 2.3 26.4 1.0 SG D:CYS99 2.4 25.0 1.0 SG D:CYS94 2.5 27.1 1.0 CB C:CYS99 3.1 23.4 1.0 CB D:CYS99 3.1 21.4 1.0 CB C:CYS94 3.4 32.2 1.0 CB D:CYS94 3.4 26.8 1.0 CA C:CYS99 3.7 28.5 1.0 CA D:CYS99 3.7 26.9 1.0 N C:GLY101 4.0 23.1 1.0 N D:LEU100 4.1 22.5 1.0 N C:LEU100 4.2 32.3 1.0 N D:GLY101 4.2 21.8 1.0 C C:CYS99 4.3 28.6 1.0 C D:CYS99 4.3 32.9 1.0 CA C:GLY101 4.4 29.7 1.0 CA D:GLY101 4.6 24.2 1.0 O D:HOH808 4.7 37.7 1.0 CA C:CYS94 4.8 32.1 1.0 O C:HOH743 4.8 47.5 1.0 CA D:CYS94 4.8 32.5 1.0 C C:LEU100 5.0 31.0 1.0 N C:CYS99 5.0 21.4 1.0 N D:CYS99 5.0 27.8 1.0

H.Li, C.D.Hardy, C.T.Reidl, Q.Jing, F.Xue, M.Cinelli, R.B.Silverman, T.L.Poulos. Crystallographic and Computational Insights Into Isoform-Selective Dynamics in Nitric Oxide Synthase. Biochemistry 2024.
ISSN: ISSN 0006-2960
PubMed: 38417024
DOI: 10.1021/ACS.BIOCHEM.3C00601