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

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

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(2-Aminoethyl)Phenyl)-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-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine, PDB code: 6pov 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) 39.21 / 2.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.824, 152.959, 108.988, 90.00, 90.80, 90.00
R / Rfree (%) 19.5 / 24.7

Other elements in 6pov:

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

Iron (Fe) 4 atoms
Zinc (Zn) 2 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-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine (pdb code 6pov). 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-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine, PDB code: 6pov:
Jump to Gadolinium binding site number: 1; 2; 3; 4;

Gadolinium binding site 1 out of 4 in 6pov

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

b:0.6
occ:1.00
 O3 A:BTB504 2.6 46.6 1.0
O4 A:BTB504 2.7 98.4 1.0
O6 A:BTB504 3.2 97.3 1.0
N A:BTB504 3.2 99.1 1.0
O8 A:BTB504 3.4 79.9 1.0
C3 A:BTB504 3.4 71.7 1.0
C2 A:BTB504 3.5 95.5 1.0
C4 A:BTB504 3.5 0.1 1.0
C6 A:BTB504 3.9 95.6 1.0
C7 A:BTB504 4.0 87.5 1.0
OD2 A:ASP384 4.1 90.6 1.0
C5 A:BTB504 4.1 92.4 1.0
C8 A:BTB504 4.3 81.2 1.0
OD1 A:ASP384 4.8 0.8 1.0
CG A:ASP384 4.9 87.8 1.0

Gadolinium binding site 2 out of 4 in 6pov

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

b:55.5
occ:1.00
 O B:HOH626 2.5 54.1 1.0
O4 B:BTB505 2.5 55.8 1.0
O3 B:BTB505 2.6 53.5 1.0
O B:THR319 2.6 44.0 1.0
OE1 B:GLU321 2.6 82.2 1.0
N B:BTB505 2.8 84.1 1.0
O8 B:BTB505 2.8 79.2 1.0
O6 B:BTB505 2.8 59.7 1.0
C6 B:BTB505 3.0 51.9 1.0
C5 B:BTB505 3.1 62.5 1.0
C2 B:BTB505 3.5 91.2 1.0
CD B:GLU321 3.5 78.2 1.0
C3 B:BTB505 3.5 79.4 1.0
OE2 B:GLU321 3.5 87.7 1.0
C4 B:BTB505 3.6 80.0 1.0
C8 B:BTB505 3.6 77.3 1.0
C B:THR319 3.6 61.9 1.0
C7 B:BTB505 3.8 81.9 1.0
CA B:THR319 4.3 62.6 1.0
N B:LEU320 4.5 72.1 1.0
CB B:THR319 4.6 55.3 1.0
CA B:LEU320 4.6 61.3 1.0
N B:GLU321 4.7 59.8 1.0
CG B:GLU321 4.9 64.4 1.0
C1 B:BTB505 4.9 91.5 1.0

Gadolinium binding site 3 out of 4 in 6pov

Go back to Gadolinium Binding Sites List in 6pov
Gadolinium binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(2-Aminoethyl)Phenyl)-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-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Gd501

b:0.7
occ:1.00
 O4 C:BTB505 2.7 0.7 1.0
O3 C:BTB505 2.7 94.1 1.0
O6 C:BTB505 2.7 0.9 1.0
C3 C:BTB505 3.2 0.1 1.0
N C:BTB505 3.4 0.7 1.0
C4 C:BTB505 3.5 0.9 1.0
C2 C:BTB505 3.5 1.0 1.0
C6 C:BTB505 3.8 0.4 1.0
OD2 C:ASP384 4.0 0.7 1.0
O8 C:BTB505 4.2 0.5 1.0
C5 C:BTB505 4.2 0.7 1.0
OD1 C:ASP384 4.4 0.4 1.0
C7 C:BTB505 4.4 0.0 1.0
CG C:ASP384 4.6 96.3 1.0
C8 C:BTB505 4.9 0.1 1.0

Gadolinium binding site 4 out of 4 in 6pov

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

b:54.6
occ:1.00
 O4 D:BTB505 2.5 53.5 1.0
O D:HOH647 2.6 56.6 1.0
O3 D:BTB505 2.7 69.9 1.0
O D:THR319 2.7 73.1 1.0
O A:HOH603 2.7 57.2 1.0
O8 D:BTB505 2.7 71.3 1.0
OE1 D:GLU321 2.7 67.9 1.0
N D:BTB505 2.8 61.5 1.0
O6 D:BTB505 2.8 56.2 1.0
C5 D:BTB505 3.1 36.7 1.0
C6 D:BTB505 3.1 44.2 1.0
C2 D:BTB505 3.4 78.2 1.0
C3 D:BTB505 3.5 81.3 1.0
C4 D:BTB505 3.5 72.7 1.0
C8 D:BTB505 3.5 65.3 1.0
C D:THR319 3.6 67.3 1.0
CD D:GLU321 3.7 61.7 1.0
C7 D:BTB505 3.7 63.2 1.0
OE2 D:GLU321 3.9 61.8 1.0
CA D:THR319 4.3 53.4 1.0
CB D:THR319 4.4 48.1 1.0
N D:LEU320 4.5 71.9 1.0
OD2 A:ASP378 4.5 71.1 1.0
OD1 A:ASP378 4.6 73.6 1.0
N D:GLU321 4.6 48.2 1.0
CA D:LEU320 4.6 53.5 1.0
O D:HOH713 4.9 59.4 1.0
C1 D:BTB505 4.9 84.7 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 22:09:53 2024

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