Zinc in PDB 8uft: Structure of Human Endothelial Nitric Oxide Synthase P370N Mutant Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5- Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase P370N Mutant Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5- Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase P370N Mutant Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5- Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase P370N Mutant Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5- Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine, PDB code: 8uft 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) 40.02 / 1.78
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.06, 154.607, 108.575, 90, 90.73, 90
R / Rfree (%) 17.5 / 21

Other elements in 8uft:

The structure of Structure of Human Endothelial Nitric Oxide Synthase P370N Mutant Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5- Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine also contains other interesting chemical elements:

Gadolinium (Gd) 4 atoms
Iron (Fe) 4 atoms
Chlorine (Cl) 4 atoms
Calcium (Ca) 3 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Human Endothelial Nitric Oxide Synthase P370N Mutant Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5- Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine (pdb code 8uft). 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 P370N Mutant Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5- Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine, PDB code: 8uft:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 8uft

Go back to Zinc Binding Sites List in 8uft
Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase P370N Mutant Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5- Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine


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 P370N Mutant Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5- Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn509

b:21.3
occ:1.00
 SG A:CYS99 2.3 25.8 1.0
SG A:CYS94 2.3 26.2 1.0
SG B:CYS99 2.4 24.9 1.0
SG B:CYS94 2.4 26.5 1.0
CB B:CYS99 3.1 22.1 1.0
CB A:CYS99 3.2 21.6 1.0
CB B:CYS94 3.4 23.2 1.0
CB A:CYS94 3.4 27.1 1.0
CA A:CYS99 3.7 28.2 1.0
CA B:CYS99 3.7 24.8 1.0
N A:GLY101 4.1 24.2 1.0
N B:GLY101 4.1 23.7 1.0
N A:LEU100 4.2 30.3 1.0
N B:LEU100 4.2 27.7 1.0
C A:CYS99 4.3 31.0 1.0
C B:CYS99 4.3 28.0 1.0
CA B:GLY101 4.4 25.5 1.0
CA A:GLY101 4.4 26.2 1.0
O A:HOH837 4.7 45.5 1.0
CA A:CYS94 4.7 28.7 1.0
CA B:CYS94 4.8 29.4 1.0
O B:HOH958 4.8 46.7 1.0
N A:CYS99 5.0 23.9 1.0
N B:CYS99 5.0 28.0 1.0
C A:LEU100 5.0 28.0 1.0

Zinc binding site 2 out of 2 in 8uft

Go back to Zinc Binding Sites List in 8uft
Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase P370N Mutant Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5- Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine


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 P370N Mutant Heme Domain in Complex with 4-Methyl-7-(4-Methyl-2,3,4,5- Tetrahydrobenzo[F][1,4]Oxazepin-7-Yl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn514

b:23.0
occ:1.00
 SG C:CYS99 2.3 26.4 1.0
SG D:CYS94 2.4 28.3 1.0
SG D:CYS99 2.4 27.8 1.0
SG C:CYS94 2.4 29.5 1.0
CB C:CYS99 3.1 26.4 1.0
CB D:CYS99 3.1 24.1 1.0
CB D:CYS94 3.4 27.9 1.0
CB C:CYS94 3.4 28.1 1.0
CA C:CYS99 3.6 26.1 1.0
CA D:CYS99 3.7 32.1 1.0
N C:GLY101 4.1 29.6 1.0
N D:GLY101 4.1 27.4 1.0
N C:LEU100 4.1 29.8 1.0
C C:CYS99 4.3 30.8 1.0
N D:LEU100 4.3 28.9 1.0
C D:CYS99 4.4 36.6 1.0
CA C:GLY101 4.4 26.4 1.0
CA D:GLY101 4.4 28.3 1.0
O D:HOH927 4.6 40.0 1.0
O C:HOH845 4.7 40.0 1.0
CA D:CYS94 4.7 28.2 1.0
CA C:CYS94 4.8 30.4 1.0
N C:CYS99 4.9 26.9 1.0
C C:LEU100 5.0 33.6 1.0
N D:CYS99 5.0 29.8 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 12:08:27 2024

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