Calcium in PDB 8ufu: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 4-Methylquinolin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 4-Methylquinolin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 4-Methylquinolin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 4-Methylquinolin-2-Amine, PDB code: 8ufu 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) 38.74 / 2.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.673, 152.827, 109.162, 90, 90.82, 90
R / Rfree (%) 20.5 / 25.6

Other elements in 8ufu:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 4-Methylquinolin-2-Amine also contains other interesting chemical elements:

Zinc (Zn) 6 atoms
Chlorine (Cl) 4 atoms
Iron (Fe) 4 atoms
Gadolinium (Gd) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 4-Methylquinolin-2-Amine (pdb code 8ufu). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 4-Methylquinolin-2-Amine, PDB code: 8ufu:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 8ufu

Go back to Calcium Binding Sites List in 8ufu
Calcium binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 4-Methylquinolin-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 Heme Domain in Complex with 7-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca510

b:48.5
occ:1.00
 OD1 A:ASP384 2.3 95.2 1.0
O A:HOH649 2.4 104.7 1.0
O C:HOH666 2.5 89.7 1.0
O A:HOH634 2.6 127.3 1.0
O C:GLN257 3.3 121.5 1.0
CG A:ASP384 3.4 93.8 1.0
CB C:GLN257 3.8 127.4 1.0
OD2 A:ASP384 3.9 104.3 1.0
C C:GLN257 4.2 115.8 1.0
O A:ASP384 4.4 57.2 1.0
O A:LEU385 4.5 53.1 1.0
CA C:GLN257 4.5 122.8 1.0
CG C:GLN257 4.6 132.0 1.0
C A:ASP384 4.6 59.3 1.0
CB A:ASP384 4.6 72.6 1.0
CA A:ASP384 4.7 61.0 1.0
OE1 C:GLN257 5.0 145.2 1.0

Calcium binding site 2 out of 2 in 8ufu

Go back to Calcium Binding Sites List in 8ufu
Calcium binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 4-Methylquinolin-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 Heme Domain in Complex with 7-(9-Amino-6,7,8,9-Tetrahydro-5H-Benzo[7]Annulen-2-Yl)- 4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca512

b:56.2
occ:1.00
 OD2 C:ASP384 2.5 98.0 1.0
O C:HOH654 2.5 70.1 1.0
O C:HOH672 2.6 69.9 1.0
O C:HOH667 3.3 69.6 1.0
CG C:ASP384 3.6 93.2 1.0
OD1 C:ASP384 4.2 103.1 1.0
O C:LEU385 4.3 60.3 1.0
CG1 B:VAL381 4.7 56.8 1.0
O C:ASP384 4.7 53.7 1.0
C C:ASP384 4.8 54.3 1.0
CA C:ASP384 4.8 54.6 1.0
CB C:ASP384 4.8 73.8 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: Fri Jul 19 12:11:26 2024

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