Zinc in PDB 8ufr: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5-Tetrahydrobenzo[F][1, 4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5-Tetrahydrobenzo[F][1, 4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5-Tetrahydrobenzo[F][1, 4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5-Tetrahydrobenzo[F][1, 4]Oxazepin-7-Yl)Quinolin-2-Amine Dihydrochloride, PDB code: 8ufr 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) 39.12 / 1.87
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.491, 152.859, 108.942, 90, 90.86, 90
R / Rfree (%) 20.7 / 25.1

Other elements in 8ufr:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex 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 Binding Sites:

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

Zinc binding site 1 out of 2 in 8ufr

Go back to Zinc Binding Sites List in 8ufr
Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex 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 Heme Domain in Complex 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:Zn507

b:45.5
occ:1.00
 SG A:CYS94 2.4 56.8 1.0
SG A:CYS99 2.4 49.6 1.0
SG B:CYS99 2.4 44.5 1.0
SG B:CYS94 2.4 48.7 1.0
CB B:CYS99 3.2 39.5 1.0
CB A:CYS99 3.3 47.3 1.0
CB B:CYS94 3.4 48.7 1.0
CB A:CYS94 3.4 54.6 1.0
CA B:CYS99 3.7 40.6 1.0
CA A:CYS99 3.8 61.2 1.0
N B:GLY101 4.1 49.8 1.0
N A:LEU100 4.1 58.6 1.0
N A:GLY101 4.1 57.0 1.0
N B:LEU100 4.2 47.7 1.0
C B:CYS99 4.3 53.5 1.0
C A:CYS99 4.4 58.7 1.0
CA B:GLY101 4.4 41.2 1.0
CA A:GLY101 4.6 64.0 1.0
CA A:CYS94 4.8 58.5 1.0
CA B:CYS94 4.8 57.3 1.0
N B:CYS99 5.0 42.8 1.0
C B:LEU100 5.0 45.1 1.0

Zinc binding site 2 out of 2 in 8ufr

Go back to Zinc Binding Sites List in 8ufr
Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex 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 Heme Domain in Complex 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:Zn507

b:38.5
occ:1.00
 SG C:CYS94 2.2 41.2 1.0
SG C:CYS99 2.3 44.0 1.0
SG D:CYS99 2.4 41.4 1.0
SG D:CYS94 2.5 45.6 1.0
CB D:CYS99 3.1 39.0 1.0
CB C:CYS99 3.2 35.9 1.0
CB C:CYS94 3.4 50.4 1.0
CB D:CYS94 3.4 44.4 1.0
CA D:CYS99 3.7 43.3 1.0
CA C:CYS99 3.7 52.2 1.0
N D:GLY101 4.0 45.6 1.0
N C:GLY101 4.1 44.5 1.0
N D:LEU100 4.2 41.5 1.0
N C:LEU100 4.2 53.8 1.0
C C:CYS99 4.3 48.5 1.0
C D:CYS99 4.3 47.7 1.0
CA D:GLY101 4.4 38.4 1.0
CA C:GLY101 4.4 52.6 1.0
CA C:CYS94 4.8 55.0 1.0
CA D:CYS94 4.8 50.0 1.0
N D:CYS99 5.0 40.7 1.0

Reference:

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
Page generated: Thu Oct 31 12:07:58 2024

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