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

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Isopropoxyphenyl)-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-Isopropoxyphenyl)-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-Isopropoxyphenyl)-4-Methylquinolin- 2-Amine, PDB code: 6poz 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) 48.95 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.109, 153.259, 109.187, 90.00, 90.84, 90.00
R / Rfree (%) 19.1 / 25.1

Other elements in 6poz:

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

Gadolinium binding site 1 out of 4 in 6poz

Go back to Gadolinium Binding Sites List in 6poz
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-Isopropoxyphenyl)-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-Isopropoxyphenyl)-4-Methylquinolin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Gd509

b:0.5
occ:1.00
 O4 A:BTB504 2.7 80.5 1.0
N A:BTB504 2.7 87.6 1.0
O3 A:BTB504 2.7 63.0 1.0
O6 A:BTB504 2.8 98.1 1.0
O A:HOH649 2.8 0.1 1.0
O A:HOH643 3.0 77.5 1.0
C2 A:BTB504 3.2 82.3 1.0
O8 A:BTB504 3.3 96.4 1.0
C4 A:BTB504 3.3 83.8 1.0
C3 A:BTB504 3.4 66.0 1.0
C6 A:BTB504 3.5 92.5 1.0
C5 A:BTB504 3.5 86.0 1.0
C7 A:BTB504 3.6 92.0 1.0
C8 A:BTB504 3.9 93.1 1.0
OD2 A:ASP384 4.2 88.1 1.0
OD1 A:ASP384 4.6 91.4 1.0
C1 A:BTB504 4.7 86.0 1.0
CG A:ASP384 4.9 82.4 1.0

Gadolinium binding site 2 out of 4 in 6poz

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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-Isopropoxyphenyl)-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-Isopropoxyphenyl)-4-Methylquinolin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Gd506

b:54.5
occ:1.00
 O4 B:BTB503 2.5 56.4 1.0
O B:HOH663 2.6 63.5 1.0
O B:THR319 2.7 70.4 1.0
O3 B:BTB503 2.7 65.6 1.0
O C:HOH604 2.7 62.6 1.0
OE1 B:GLU321 2.7 80.2 1.0
N B:BTB503 2.7 65.1 1.0
O6 B:BTB503 2.8 61.2 1.0
C6 B:BTB503 2.8 41.6 1.0
O8 B:BTB503 3.0 87.9 1.0
C5 B:BTB503 3.3 43.5 1.0
C2 B:BTB503 3.4 83.0 1.0
C3 B:BTB503 3.5 80.4 1.0
C8 B:BTB503 3.5 76.7 1.0
C4 B:BTB503 3.6 74.5 1.0
C B:THR319 3.6 64.4 1.0
C7 B:BTB503 3.7 69.2 1.0
CD B:GLU321 3.7 79.6 1.0
OE2 B:GLU321 4.0 85.1 1.0
CA B:THR319 4.3 51.7 1.0
O C:HOH658 4.4 69.2 1.0
CB B:THR319 4.4 57.6 1.0
OD2 C:ASP378 4.5 64.3 1.0
N B:LEU320 4.6 68.2 1.0
OD1 C:ASP378 4.6 56.0 1.0
CA B:LEU320 4.7 54.0 1.0
N B:GLU321 4.7 46.2 1.0
C1 B:BTB503 4.9 93.2 1.0

Gadolinium binding site 3 out of 4 in 6poz

Go back to Gadolinium Binding Sites List in 6poz
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-Isopropoxyphenyl)-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-Isopropoxyphenyl)-4-Methylquinolin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Gd508

b:0.8
occ:1.00
 O4 B:BTB507 2.6 41.7 1.0
N B:BTB507 2.8 97.8 1.0
O B:HOH652 2.8 66.5 1.0
O8 B:BTB507 2.8 0.9 1.0
O C:HOH632 2.8 66.1 1.0
O B:HOH674 2.8 76.1 1.0
O6 B:BTB507 2.8 93.8 1.0
C8 B:BTB507 3.1 0.9 1.0
O3 B:BTB507 3.2 62.8 1.0
C7 B:BTB507 3.4 0.3 1.0
C6 B:BTB507 3.4 98.0 1.0
C4 B:BTB507 3.5 58.0 1.0
C2 B:BTB507 3.5 79.2 1.0
C5 B:BTB507 3.7 0.1 1.0
C3 B:BTB507 3.9 72.6 1.0
OD2 C:ASP384 3.9 85.7 1.0
CG C:ASP384 4.9 80.7 1.0
C1 B:BTB507 4.9 85.2 1.0
OD1 C:ASP384 4.9 85.7 1.0

Gadolinium binding site 4 out of 4 in 6poz

Go back to Gadolinium Binding Sites List in 6poz
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-Isopropoxyphenyl)-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-Isopropoxyphenyl)-4-Methylquinolin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Gd505

b:55.3
occ:1.00
 O D:HOH629 2.3 37.5 1.0
O D:HOH605 2.5 38.7 1.0
O4 D:BTB503 2.5 54.8 1.0
O D:THR319 2.6 34.9 1.0
O3 D:BTB503 2.6 56.2 1.0
OE2 D:GLU321 2.7 85.5 1.0
O8 D:BTB503 2.7 77.6 1.0
N D:BTB503 2.7 75.6 1.0
O6 D:BTB503 2.8 48.0 1.0
OE1 D:GLU321 2.9 84.1 1.0
CD D:GLU321 3.1 76.9 1.0
C5 D:BTB503 3.3 52.9 1.0
C6 D:BTB503 3.4 44.3 1.0
C2 D:BTB503 3.4 78.5 1.0
C8 D:BTB503 3.5 83.2 1.0
C4 D:BTB503 3.5 76.0 1.0
C3 D:BTB503 3.5 69.2 1.0
C7 D:BTB503 3.7 81.3 1.0
C D:THR319 3.8 61.4 1.0
CA D:THR319 4.5 49.7 1.0
CB D:THR319 4.6 58.5 1.0
CG D:GLU321 4.7 59.8 1.0
N D:GLU321 4.7 54.4 1.0
CA D:LEU320 4.7 55.0 1.0
N D:LEU320 4.7 62.1 1.0
C1 D:BTB503 4.9 74.0 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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