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Calcium 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
Zinc (Zn) 2 atoms

Calcium Binding Sites:

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

Calcium binding site 1 out of 3 in 8uft

Go back to Calcium Binding Sites List in 8uft
Calcium binding site 1 out of 3 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 Calcium with other atoms in the Ca 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:Ca510

b:25.1
occ:1.00
 O A:HOH631 1.8 30.2 1.0
O A:HOH673 2.2 46.4 1.0
O A:HOH798 2.3 46.4 1.0
O A:HOH791 2.4 38.8 1.0
OE2 A:GLU167 2.5 53.2 1.0
OE1 A:GLU167 2.5 52.9 1.0
CD A:GLU167 2.8 51.8 1.0
CG A:GLU167 4.3 45.5 1.0
CB A:ASP197 4.9 44.2 1.0

Calcium binding site 2 out of 3 in 8uft

Go back to Calcium Binding Sites List in 8uft
Calcium binding site 2 out of 3 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 Calcium with other atoms in the Ca 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
A:Ca511

b:21.0
occ:1.00
 O A:HOH734 2.4 62.6 1.0
O A:HOH644 2.4 43.5 1.0
O A:HOH764 2.5 66.5 1.0
O D:HOH924 2.6 60.7 1.0
O D:HOH906 3.0 49.0 1.0
O A:LEU385 4.2 37.3 1.0
O A:ASP384 4.4 35.2 1.0
O D:HOH901 4.6 48.2 1.0
C A:ASP384 4.6 36.5 1.0
CA A:ASP384 4.8 30.5 1.0
CG1 D:VAL381 4.8 35.2 1.0
C A:LEU385 5.0 38.9 1.0

Calcium binding site 3 out of 3 in 8uft

Go back to Calcium Binding Sites List in 8uft
Calcium binding site 3 out of 3 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 Calcium with other atoms in the Ca binding site number 3 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
B:Ca511

b:22.4
occ:1.00
 O B:HOH1001 2.2 57.4 1.0
O B:HOH775 2.2 63.3 1.0
O B:HOH929 2.3 55.6 1.0
O B:HOH1002 2.4 64.4 1.0
O B:HOH996 2.6 60.3 1.0
O B:HOH1006 2.6 74.6 1.0
O B:HOH879 2.6 56.9 1.0
O B:HOH995 2.7 43.5 1.0
OE1 B:GLU156 4.3 41.5 1.0
OE2 B:GLU156 4.6 38.4 1.0
O B:HOH951 4.6 48.0 1.0
CD B:GLU156 4.6 37.0 1.0
CB B:GLN164 4.9 28.2 1.0
CG B:GLN164 5.0 33.2 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: Fri Jul 19 12:11:26 2024

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