Calcium 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
Zinc	(Zn)	2 atoms

The binding sites of Calcium 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 Calcium atom.
In total only one binding site of Calcium was 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:

Calcium binding site 1 out of 1 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 Calcium with other atoms in the Ca 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 D:Ca509 b:30.6 occ:1.00 O D:HOH744 2.5 43.0 1.0 O D:HOH821 3.0 51.7 1.0 OE1 D:GLU156 4.4 44.1 1.0 OE2 D:GLU156 4.5 47.1 1.0 CD D:GLU156 4.6 47.5 1.0 CG D:GLN164 4.7 34.0 1.0 CB D:GLN164 4.9 26.3 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