Iron 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
Chlorine	(Cl)	4 atoms
Zinc	(Zn)	2 atoms
Calcium	(Ca)	1 atom

The binding sites of Iron 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 Iron atom.
In total 4 binding sites of Iron 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 Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 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 Iron with other atoms in the Fe 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:Fe501 b:37.8 occ:1.00 FE A:HEM501 0.0 37.8 1.0 NA A:HEM501 2.0 39.2 1.0 NC A:HEM501 2.1 51.4 1.0 ND A:HEM501 2.1 48.1 1.0 NB A:HEM501 2.1 39.9 1.0 SG A:CYS184 2.3 30.8 1.0 C1A A:HEM501 3.0 40.6 1.0 C1C A:HEM501 3.1 44.0 1.0 C4D A:HEM501 3.1 50.2 1.0 C4A A:HEM501 3.1 43.1 1.0 C4C A:HEM501 3.1 55.0 1.0 C4B A:HEM501 3.1 43.4 1.0 C1D A:HEM501 3.1 54.2 1.0 C1B A:HEM501 3.1 42.3 1.0 CHA A:HEM501 3.4 37.1 1.0 CHC A:HEM501 3.4 36.0 1.0 CHB A:HEM501 3.5 45.9 1.0 CHD A:HEM501 3.5 53.4 1.0 CB A:CYS184 3.5 35.6 1.0 O A:HOH694 3.9 46.6 1.0 CA A:CYS184 4.2 32.9 1.0 C2A A:HEM501 4.3 37.9 1.0 C3A A:HEM501 4.3 44.2 1.0 C2C A:HEM501 4.3 42.9 1.0 C3C A:HEM501 4.3 51.9 1.0 C3D A:HEM501 4.3 57.2 1.0 C2D A:HEM501 4.3 58.0 1.0 C2B A:HEM501 4.3 40.9 1.0 C3B A:HEM501 4.3 45.6 1.0 NE1 A:TRP178 4.6 49.6 1.0 N A:GLY186 4.9 37.1 1.0 C A:CYS184 5.0 31.0 1.0

Iron binding site 2 out of 4 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 Iron with other atoms in the Fe 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 B:Fe501 b:20.6 occ:1.00 FE B:HEM501 0.0 20.6 1.0 NB B:HEM501 2.1 27.0 1.0 ND B:HEM501 2.1 25.6 1.0 NC B:HEM501 2.1 19.0 1.0 NA B:HEM501 2.1 23.3 1.0 SG B:CYS184 2.3 19.9 1.0 C1B B:HEM501 3.0 21.7 1.0 C1D B:HEM501 3.1 23.1 1.0 C4B B:HEM501 3.1 28.8 1.0 C4D B:HEM501 3.1 27.1 1.0 C4C B:HEM501 3.1 22.2 1.0 C1C B:HEM501 3.1 25.1 1.0 C4A B:HEM501 3.1 25.4 1.0 C1A B:HEM501 3.2 20.1 1.0 CB B:CYS184 3.4 18.5 1.0 CHB B:HEM501 3.4 16.4 1.0 CHD B:HEM501 3.4 16.5 1.0 CHC B:HEM501 3.5 28.9 1.0 CHA B:HEM501 3.5 22.2 1.0 CA B:CYS184 4.0 18.2 1.0 C2 B:GOL506 4.1 59.3 1.0 C1 B:GOL506 4.2 62.7 1.0 C2B B:HEM501 4.3 22.7 1.0 C2D B:HEM501 4.3 20.7 1.0 C3D B:HEM501 4.3 20.6 1.0 C3B B:HEM501 4.3 22.7 1.0 C2C B:HEM501 4.3 26.3 1.0 NE1 B:TRP178 4.4 20.5 1.0 C2A B:HEM501 4.4 27.2 1.0 C3C B:HEM501 4.4 24.2 1.0 C3A B:HEM501 4.4 25.5 1.0 C3 B:GOL506 4.7 51.0 1.0 N B:GLY186 4.8 21.8 1.0 C B:CYS184 4.8 16.0 1.0 N B:VAL185 4.9 15.4 1.0 CD1 B:TRP178 5.0 17.3 1.0

Iron binding site 3 out of 4 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 Iron with other atoms in the Fe binding site number 3 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:Fe501 b:29.5 occ:1.00 FE C:HEM501 0.0 29.5 1.0 NC C:HEM501 2.0 31.8 1.0 NB C:HEM501 2.1 34.4 1.0 NA C:HEM501 2.1 34.5 1.0 ND C:HEM501 2.1 29.7 1.0 SG C:CYS184 2.3 24.8 1.0 C1C C:HEM501 3.0 31.9 1.0 C4B C:HEM501 3.0 26.5 1.0 C1B C:HEM501 3.1 30.5 1.0 C1A C:HEM501 3.1 26.6 1.0 C4C C:HEM501 3.1 34.8 1.0 C4D C:HEM501 3.1 32.1 1.0 C4A C:HEM501 3.1 30.5 1.0 C1D C:HEM501 3.2 29.8 1.0 CHC C:HEM501 3.3 29.5 1.0 CB C:CYS184 3.4 24.0 1.0 CHA C:HEM501 3.5 23.9 1.0 CHB C:HEM501 3.5 27.7 1.0 CHD C:HEM501 3.5 29.9 1.0 O C:HOH737 3.9 44.4 1.0 CA C:CYS184 4.1 27.9 1.0 C3B C:HEM501 4.3 28.9 1.0 C2C C:HEM501 4.3 32.7 1.0 C2B C:HEM501 4.3 29.2 1.0 C3C C:HEM501 4.3 36.9 1.0 C2A C:HEM501 4.3 29.3 1.0 C3A C:HEM501 4.3 25.8 1.0 C3D C:HEM501 4.3 31.7 1.0 C2D C:HEM501 4.4 27.8 1.0 NE1 C:TRP178 4.5 30.4 1.0 N C:GLY186 4.8 34.6 1.0 C C:CYS184 4.8 19.8 1.0 O C:HOH714 4.9 49.8 1.0 N C:VAL185 4.9 22.9 1.0

Iron binding site 4 out of 4 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 Iron with other atoms in the Fe binding site number 4 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:Fe501 b:18.9 occ:1.00 FE D:HEM501 0.0 18.9 1.0 ND D:HEM501 2.0 21.0 1.0 NB D:HEM501 2.1 22.1 1.0 NA D:HEM501 2.1 15.7 1.0 NC D:HEM501 2.2 18.9 1.0 SG D:CYS184 2.3 19.1 1.0 C1D D:HEM501 3.0 22.1 1.0 C4D D:HEM501 3.0 22.2 1.0 C1B D:HEM501 3.1 23.2 1.0 C4A D:HEM501 3.1 18.1 1.0 C1A D:HEM501 3.1 16.1 1.0 C4C D:HEM501 3.1 22.6 1.0 C4B D:HEM501 3.1 19.1 1.0 C1C D:HEM501 3.2 14.0 1.0 CB D:CYS184 3.3 19.4 1.0 CHD D:HEM501 3.4 19.9 1.0 CHB D:HEM501 3.4 16.4 1.0 CHA D:HEM501 3.5 15.2 1.0 CHC D:HEM501 3.5 23.4 1.0 C2 D:GOL506 4.0 54.3 1.0 CA D:CYS184 4.1 14.9 1.0 O2 D:GOL506 4.2 60.8 1.0 C2D D:HEM501 4.2 21.8 1.0 C3D D:HEM501 4.2 20.1 1.0 C2B D:HEM501 4.3 23.1 1.0 C2A D:HEM501 4.3 21.1 1.0 C3B D:HEM501 4.3 19.8 1.0 C3A D:HEM501 4.3 20.7 1.0 C3C D:HEM501 4.4 19.4 1.0 C2C D:HEM501 4.4 20.4 1.0 NE1 D:TRP178 4.4 24.3 1.0 N D:GLY186 4.7 15.0 1.0 C3 D:GOL506 4.7 50.2 1.0 C D:CYS184 4.8 17.7 1.0 N D:VAL185 4.9 13.6 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