Zinc in PDB 8ufq: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D/E597Q Mutant Heme Domain Obtained 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 Neuronal Nitric Oxide Synthase R354A/G357D/E597Q Mutant Heme Domain Obtained 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: 8ufq 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)	38.68 / 1.98
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	117.036, 51.554, 162.279, 90, 90, 90
R / Rfree (%)	18.1 / 22.8

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D/E597Q Mutant Heme Domain Obtained 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:

Iron

(Fe)

4 atoms

The binding sites of Zinc atom in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D/E597Q Mutant Heme Domain Obtained 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 8ufq). 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 Neuronal Nitric Oxide Synthase R354A/G357D/E597Q Mutant Heme Domain Obtained 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: 8ufq:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D/E597Q Mutant Heme Domain Obtained 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 Neuronal Nitric Oxide Synthase R354A/G357D/E597Q Mutant Heme Domain Obtained 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:Zn805 b:33.1 occ:1.00 SG B:CYS331 2.3 29.4 1.0 SG A:CYS331 2.3 30.9 1.0 SG A:CYS336 2.3 30.5 1.0 SG B:CYS336 2.4 31.9 1.0 CB B:CYS336 3.2 26.1 1.0 CB A:CYS336 3.2 31.2 1.0 CB B:CYS331 3.3 30.7 1.0 CB A:CYS331 3.4 26.0 1.0 CA B:CYS336 3.5 29.1 1.0 CA A:CYS336 3.5 30.1 1.0 N B:MET337 3.9 27.1 1.0 N A:MET337 3.9 30.9 1.0 C B:CYS336 4.1 31.7 1.0 N B:GLY338 4.1 25.9 1.0 N A:GLY338 4.1 30.4 1.0 C A:CYS336 4.2 38.2 1.0 CA A:GLY338 4.6 39.0 1.0 CA B:GLY338 4.6 30.6 1.0 CA B:CYS331 4.6 38.1 1.0 CA A:CYS331 4.8 37.7 1.0 N A:CYS336 4.8 31.5 1.0 N B:CYS336 4.8 33.9 1.0 C B:MET337 4.9 27.9 1.0 O A:ILE335 4.9 46.2 1.0 O B:ILE335 4.9 41.3 1.0 C A:MET337 5.0 31.4 1.0 CA B:MET337 5.0 30.4 1.0

Zinc binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D/E597Q Mutant Heme Domain Obtained 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 Neuronal Nitric Oxide Synthase R354A/G357D/E597Q Mutant Heme Domain Obtained 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:Zn806 b:32.3 occ:1.00 SG C:CYS331 2.3 27.7 1.0 SG D:CYS331 2.3 29.6 1.0 SG D:CYS336 2.4 30.8 1.0 SG C:CYS336 2.4 34.0 1.0 CB C:CYS336 3.2 28.2 1.0 CB D:CYS336 3.2 26.1 1.0 CB C:CYS331 3.3 28.8 1.0 CB D:CYS331 3.4 26.6 1.0 CA C:CYS336 3.5 28.1 1.0 CA D:CYS336 3.5 30.9 1.0 N C:MET337 3.9 25.9 1.0 N D:MET337 4.0 31.7 1.0 C C:CYS336 4.1 27.9 1.0 N D:GLY338 4.2 29.4 1.0 C D:CYS336 4.2 31.9 1.0 N C:GLY338 4.2 24.2 1.0 CA D:GLY338 4.6 31.9 1.0 CA C:GLY338 4.6 27.7 1.0 CA C:CYS331 4.7 36.3 1.0 CA D:CYS331 4.7 39.4 1.0 N D:CYS336 4.8 29.6 1.0 N C:CYS336 4.8 31.9 1.0 O C:ILE335 4.9 39.4 1.0 O C:HOH929 4.9 41.3 1.0 C C:MET337 4.9 31.6 1.0 C D:MET337 5.0 32.3 1.0 O D:ILE335 5.0 45.4 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