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Gadolinium 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
Calcium (Ca) 2 atoms
Chlorine (Cl) 4 atoms
Iron (Fe) 4 atoms

Gadolinium Binding Sites:

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

Gadolinium binding site 1 out of 2 in 8ufu

Go back to Gadolinium Binding Sites List in 8ufu
Gadolinium 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 Gadolinium with other atoms in the Gd 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
B:Gd507

b:55.6
occ:1.00
 O4 B:BTB504 2.5 49.7 1.0
O B:HOH633 2.6 65.1 1.0
O3 B:BTB504 2.6 46.4 1.0
O B:THR319 2.7 64.5 1.0
O C:HOH602 2.7 70.5 1.0
OE1 B:GLU321 2.7 76.9 1.0
O8 B:BTB504 2.7 75.0 1.0
N B:BTB504 2.8 62.5 1.0
O6 B:BTB504 2.8 70.0 1.0
C6 B:BTB504 3.0 56.2 1.0
C3 B:BTB504 3.3 65.1 1.0
C2 B:BTB504 3.4 71.8 1.0
C8 B:BTB504 3.4 64.4 1.0
C5 B:BTB504 3.4 56.5 1.0
C4 B:BTB504 3.5 64.2 1.0
C7 B:BTB504 3.6 58.0 1.0
CD B:GLU321 3.6 67.7 1.0
C B:THR319 3.8 57.4 1.0
OE2 B:GLU321 3.8 69.3 1.0
OD2 C:ASP378 4.4 77.3 1.0
OD1 C:ASP378 4.4 82.9 1.0
CA B:THR319 4.5 49.7 1.0
N B:GLU321 4.6 51.6 1.0
N B:LEU320 4.7 57.1 1.0
CA B:LEU320 4.7 46.4 1.0
CB B:THR319 4.7 56.5 1.0
C1 B:BTB504 4.8 79.5 1.0
CG C:ASP378 4.9 74.1 1.0

Gadolinium binding site 2 out of 2 in 8ufu

Go back to Gadolinium Binding Sites List in 8ufu
Gadolinium 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 Gadolinium with other atoms in the Gd 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
D:Gd507

b:54.4
occ:1.00
 O4 D:BTB503 2.5 46.6 1.0
O3 D:BTB503 2.6 42.2 1.0
O D:HOH695 2.6 63.6 1.0
OE1 D:GLU321 2.6 78.2 1.0
O D:THR319 2.6 69.4 1.0
C6 D:BTB503 2.7 63.8 1.0
OE2 D:GLU321 2.7 90.1 1.0
O8 D:BTB503 2.8 84.8 1.0
N D:BTB503 2.8 78.6 1.0
O6 D:BTB503 2.8 61.2 1.0
CD D:GLU321 3.0 79.5 1.0
C5 D:BTB503 3.2 70.1 1.0
C3 D:BTB503 3.3 70.9 1.0
C2 D:BTB503 3.4 80.7 1.0
C4 D:BTB503 3.5 72.5 1.0
C D:THR319 3.7 75.5 1.0
C8 D:BTB503 3.7 81.2 1.0
C7 D:BTB503 3.8 81.0 1.0
CA D:THR319 4.4 70.0 1.0
CG D:GLU321 4.5 54.2 1.0
N D:LEU320 4.6 73.7 1.0
CA D:LEU320 4.7 64.2 1.0
N D:GLU321 4.7 58.8 1.0
CB D:THR319 4.7 72.8 1.0
C1 D:BTB503 4.9 83.6 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: Sat Aug 10 22:52:11 2024

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