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Gadolinium in PDB 6pox: Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine

Enzymatic activity of Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine

All present enzymatic activity of Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine, PDB code: 6pox was solved by G.Chreifi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.15 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.716, 152.572, 108.711, 90.00, 90.89, 90.00
R / Rfree (%) 18.9 / 24.2

Other elements in 6pox:

The structure of Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Iron (Fe) 4 atoms
Chlorine (Cl) 4 atoms

Gadolinium Binding Sites:

The binding sites of Gadolinium atom in the Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine (pdb code 6pox). This binding sites where shown within 5.0 Angstroms radius around Gadolinium atom.
In total 4 binding sites of Gadolinium where determined in the Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine, PDB code: 6pox:
Jump to Gadolinium binding site number: 1; 2; 3; 4;

Gadolinium binding site 1 out of 4 in 6pox

Go back to Gadolinium Binding Sites List in 6pox
Gadolinium binding site 1 out of 4 in the Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-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 Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Gd511

b:0.6
occ:1.00
 O4 A:BTB504 2.7 0.3 1.0
O3 A:BTB504 2.8 0.3 1.0
O A:HOH606 2.8 77.0 1.0
O A:HOH656 2.8 79.6 1.0
N A:BTB504 3.0 0.6 1.0
O6 A:BTB504 3.5 0.1 1.0
C2 A:BTB504 3.6 0.5 1.0
C4 A:BTB504 3.6 0.8 1.0
C6 A:BTB504 3.6 0.2 1.0
C3 A:BTB504 3.6 0.8 1.0
C7 A:BTB504 3.7 0.2 1.0
O8 A:BTB504 3.8 84.5 1.0
C5 A:BTB504 3.9 99.4 1.0
OD2 A:ASP384 4.2 98.3 1.0
C8 A:BTB504 4.2 88.9 1.0
OD1 A:ASP384 4.5 0.1 1.0
CG A:ASP384 4.8 88.9 1.0

Gadolinium binding site 2 out of 4 in 6pox

Go back to Gadolinium Binding Sites List in 6pox
Gadolinium binding site 2 out of 4 in the Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-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 Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Gd508

b:50.6
occ:1.00
 O4 B:BTB504 2.5 41.8 1.0
O B:HOH689 2.5 50.5 1.0
O C:HOH603 2.7 48.4 1.0
O B:THR319 2.7 56.3 1.0
O3 B:BTB504 2.7 59.8 1.0
O8 B:BTB504 2.7 59.7 1.0
OE1 B:GLU321 2.7 60.1 1.0
O6 B:BTB504 2.8 60.9 1.0
N B:BTB504 2.8 56.0 1.0
C6 B:BTB504 3.0 48.3 1.0
C8 B:BTB504 3.4 49.2 1.0
C5 B:BTB504 3.4 40.4 1.0
C2 B:BTB504 3.5 72.5 1.0
C4 B:BTB504 3.5 61.1 1.0
C B:THR319 3.5 57.5 1.0
C3 B:BTB504 3.6 73.8 1.0
C7 B:BTB504 3.6 43.7 1.0
CD B:GLU321 3.7 62.5 1.0
OE2 B:GLU321 3.9 63.9 1.0
CA B:THR319 4.3 48.7 1.0
N B:LEU320 4.4 62.1 1.0
CB B:THR319 4.5 51.2 1.0
OD2 C:ASP378 4.5 66.1 1.0
CA B:LEU320 4.5 53.6 1.0
N B:GLU321 4.6 49.6 1.0
OD1 C:ASP378 4.6 67.5 1.0
C1 B:BTB504 5.0 78.0 1.0

Gadolinium binding site 3 out of 4 in 6pox

Go back to Gadolinium Binding Sites List in 6pox
Gadolinium binding site 3 out of 4 in the Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine


Mono view


Stereo pair view

A full contact list of Gadolinium with other atoms in the Gd binding site number 3 of Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Gd509

b:0.6
occ:1.00
 O3 B:BTB509 2.6 43.0 1.0
O4 B:BTB509 2.7 98.2 1.0
O6 B:BTB509 2.8 95.5 1.0
O C:HOH622 2.8 81.7 1.0
O B:HOH695 2.8 0.9 1.0
N B:BTB509 3.4 95.0 1.0
O8 B:BTB509 3.4 80.6 1.0
C3 B:BTB509 3.6 75.2 1.0
C4 B:BTB509 3.8 0.1 1.0
C2 B:BTB509 3.8 92.0 1.0
OD1 C:ASP384 4.0 97.8 1.0
C6 B:BTB509 4.1 91.3 1.0
C7 B:BTB509 4.1 92.6 1.0
C5 B:BTB509 4.4 88.1 1.0
C8 B:BTB509 4.4 84.1 1.0

Gadolinium binding site 4 out of 4 in 6pox

Go back to Gadolinium Binding Sites List in 6pox
Gadolinium binding site 4 out of 4 in the Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine


Mono view


Stereo pair view

A full contact list of Gadolinium with other atoms in the Gd binding site number 4 of Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Gd507

b:50.7
occ:1.00
 O4 D:BTB504 2.5 39.8 1.0
O D:HOH641 2.5 46.5 1.0
OE1 D:GLU321 2.6 77.3 1.0
O3 D:BTB504 2.7 57.9 1.0
O D:THR319 2.7 54.8 1.0
O8 D:BTB504 2.8 76.2 1.0
O6 D:BTB504 2.8 48.5 1.0
N D:BTB504 2.8 80.0 1.0
OE2 D:GLU321 3.1 80.8 1.0
C5 D:BTB504 3.1 51.8 1.0
C6 D:BTB504 3.2 46.2 1.0
CD D:GLU321 3.3 72.4 1.0
C2 D:BTB504 3.5 89.7 1.0
C4 D:BTB504 3.6 75.6 1.0
C3 D:BTB504 3.6 80.8 1.0
C D:THR319 3.6 60.6 1.0
C8 D:BTB504 3.7 78.1 1.0
C7 D:BTB504 3.9 80.3 1.0
CA D:THR319 4.3 55.2 1.0
N D:LEU320 4.5 68.0 1.0
CB D:THR319 4.6 50.4 1.0
CA D:LEU320 4.6 58.7 1.0
N D:GLU321 4.6 48.3 1.0
CG D:GLU321 4.7 52.7 1.0

Reference:

M.A.Cinelli, C.T.Reidl, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target An Isoform-Specific Aspartate. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32302123
DOI: 10.1021/ACS.JMEDCHEM.9B01573
Page generated: Sat Aug 10 22:09:52 2024

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