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Gadolinium in PDB 6poy: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4-Methylquinolin-2- Amine

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

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-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-(3-(Aminomethyl)-4-Propoxyphenyl)-4-Methylquinolin-2- Amine, PDB code: 6poy 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) 52.60 / 2.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.689, 153.410, 109.188, 90.00, 90.60, 90.00
R / Rfree (%) 19.8 / 26.1

Other elements in 6poy:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4-Methylquinolin-2- Amine (pdb code 6poy). 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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4-Methylquinolin-2- Amine, PDB code: 6poy:
Jump to Gadolinium binding site number: 1; 2; 3; 4;

Gadolinium binding site 1 out of 4 in 6poy

Go back to Gadolinium Binding Sites List in 6poy
Gadolinium binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-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-(3-(Aminomethyl)-4-Propoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Gd509

b:0.7
occ:1.00
 O4 A:BTB504 2.7 89.4 1.0
O A:HOH629 2.8 67.5 1.0
O6 A:BTB504 2.8 90.9 1.0
O A:HOH657 2.8 65.3 1.0
N A:BTB504 2.9 82.8 1.0
O A:HOH660 2.9 65.1 1.0
O3 A:BTB504 3.1 80.5 1.0
C2 A:BTB504 3.4 88.9 1.0
C3 A:BTB504 3.4 84.1 1.0
C4 A:BTB504 3.6 92.5 1.0
C6 A:BTB504 3.6 89.4 1.0
O8 A:BTB504 3.6 78.6 1.0
C7 A:BTB504 3.7 79.9 1.0
C5 A:BTB504 3.7 85.1 1.0
OD2 A:ASP384 4.1 89.2 1.0
C8 A:BTB504 4.2 76.3 1.0
OD1 A:ASP384 4.7 94.0 1.0
CG A:ASP384 4.8 88.0 1.0
C1 A:BTB504 4.9 91.6 1.0

Gadolinium binding site 2 out of 4 in 6poy

Go back to Gadolinium Binding Sites List in 6poy
Gadolinium binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-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-(3-(Aminomethyl)-4-Propoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Gd507

b:53.4
occ:1.00
 O3 B:BTB504 2.5 42.0 1.0
O4 B:BTB504 2.6 55.5 1.0
O B:THR319 2.7 69.3 1.0
O B:HOH654 2.7 62.9 1.0
OE1 B:GLU321 2.7 72.2 1.0
O8 B:BTB504 2.7 74.0 1.0
N B:BTB504 2.8 51.1 1.0
O6 B:BTB504 2.8 53.0 1.0
C6 B:BTB504 3.0 37.5 1.0
C8 B:BTB504 3.3 65.5 1.0
C3 B:BTB504 3.3 64.6 1.0
C2 B:BTB504 3.4 67.2 1.0
C5 B:BTB504 3.4 33.6 1.0
C4 B:BTB504 3.5 67.5 1.0
C B:THR319 3.5 41.5 1.0
C7 B:BTB504 3.6 49.0 1.0
CD B:GLU321 3.7 71.6 1.0
OE2 B:GLU321 3.9 71.5 1.0
CA B:THR319 4.3 38.8 1.0
N B:LEU320 4.4 61.3 1.0
CA B:LEU320 4.5 54.2 1.0
N B:GLU321 4.6 59.5 1.0
OD1 C:ASP378 4.6 52.0 1.0
OD2 C:ASP378 4.6 54.6 1.0
CB B:THR319 4.7 43.6 1.0
C1 B:BTB504 4.8 78.2 1.0

Gadolinium binding site 3 out of 4 in 6poy

Go back to Gadolinium Binding Sites List in 6poy
Gadolinium binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Gd509

b:99.6
occ:1.00
 O4 C:BTB504 2.6 29.8 1.0
O C:HOH603 2.8 81.8 1.0
O C:HOH677 2.8 81.2 1.0
O8 C:BTB504 2.8 98.2 1.0
O C:HOH649 2.8 64.8 1.0
N C:BTB504 2.8 86.2 1.0
O6 C:BTB504 2.9 72.2 1.0
C6 C:BTB504 3.3 75.8 1.0
C8 C:BTB504 3.3 93.5 1.0
O3 C:BTB504 3.3 52.4 1.0
C7 C:BTB504 3.5 89.2 1.0
C4 C:BTB504 3.6 52.1 1.0
C2 C:BTB504 3.6 72.8 1.0
C5 C:BTB504 3.6 80.5 1.0
OD2 C:ASP384 4.0 73.0 1.0
C3 C:BTB504 4.0 61.2 1.0
OD1 C:ASP384 4.5 81.4 1.0
CG C:ASP384 4.7 70.6 1.0

Gadolinium binding site 4 out of 4 in 6poy

Go back to Gadolinium Binding Sites List in 6poy
Gadolinium binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Gd506

b:54.5
occ:1.00
 O3 D:BTB504 2.5 40.4 1.0
OE2 D:GLU321 2.6 77.4 1.0
O4 D:BTB504 2.7 52.2 1.0
O D:THR319 2.7 46.6 1.0
O D:HOH610 2.7 48.3 1.0
O8 D:BTB504 2.7 61.4 1.0
N D:BTB504 2.9 72.5 1.0
OE1 D:GLU321 3.0 79.9 1.0
O6 D:BTB504 3.0 62.1 1.0
CD D:GLU321 3.2 73.3 1.0
C6 D:BTB504 3.2 50.0 1.0
C5 D:BTB504 3.3 51.3 1.0
C3 D:BTB504 3.4 66.8 1.0
C2 D:BTB504 3.5 78.4 1.0
C4 D:BTB504 3.6 78.8 1.0
C D:THR319 3.7 55.6 1.0
C8 D:BTB504 3.8 67.7 1.0
C7 D:BTB504 3.9 71.8 1.0
CA D:THR319 4.4 46.2 1.0
CB D:THR319 4.6 40.3 1.0
N D:LEU320 4.7 63.2 1.0
CG D:GLU321 4.7 47.2 1.0
N D:GLU321 4.7 46.9 1.0
CA D:LEU320 4.8 55.1 1.0
C1 D:BTB504 5.0 73.8 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 22:09:53 2024

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