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Gadolinium in PDB 5uoa: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile, PDB code: 5uoa 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) 38.51 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.476, 109.662, 154.051, 90.00, 90.00, 90.00
R / Rfree (%) 22.3 / 28.1

Other elements in 5uoa:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile also contains other interesting chemical elements:

Zinc (Zn) 3 atoms
Iron (Fe) 2 atoms
Chlorine (Cl) 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 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile (pdb code 5uoa). 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 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile, PDB code: 5uoa:
Jump to Gadolinium binding site number: 1; 2;

Gadolinium binding site 1 out of 2 in 5uoa

Go back to Gadolinium Binding Sites List in 5uoa
Gadolinium binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile


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 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Gd508

b:99.0
occ:1.00
 C3 A:BTB504 2.6 0.3 1.0
N A:BTB504 2.7 91.6 1.0
O A:HOH607 2.7 60.6 1.0
O6 A:BTB504 2.7 83.6 1.0
O A:HOH608 2.7 64.2 1.0
O3 A:BTB504 2.8 0.9 1.0
O8 A:BTB504 2.8 0.1 1.0
O4 A:BTB504 2.8 53.9 1.0
C2 A:BTB504 3.0 93.0 1.0
C6 A:BTB504 3.2 84.9 1.0
C4 A:BTB504 3.3 78.4 1.0
C5 A:BTB504 3.4 85.0 1.0
C8 A:BTB504 3.5 0.4 1.0
C7 A:BTB504 3.7 92.0 1.0
C1 A:BTB504 4.4 85.3 1.0
OD1 A:ASP384 4.5 90.1 1.0
OD2 A:ASP384 4.8 97.2 1.0

Gadolinium binding site 2 out of 2 in 5uoa

Go back to Gadolinium Binding Sites List in 5uoa
Gadolinium binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile


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 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Gd510

b:63.1
occ:1.00
 O B:HOH603 2.5 38.6 1.0
O6 B:BTB504 2.5 48.6 1.0
N B:BTB504 2.6 86.7 1.0
O B:HOH615 2.6 53.5 1.0
O3 B:BTB504 2.6 74.7 1.0
O4 B:BTB504 2.7 92.5 1.0
OE1 B:GLU321 2.7 76.6 1.0
O B:THR319 2.7 81.9 1.0
O8 B:BTB504 2.8 67.8 1.0
C3 B:BTB504 2.8 86.3 1.0
C2 B:BTB504 3.0 97.8 1.0
C8 B:BTB504 3.1 55.1 1.0
C4 B:BTB504 3.2 0.6 1.0
C6 B:BTB504 3.3 74.9 1.0
C5 B:BTB504 3.4 75.2 1.0
C7 B:BTB504 3.4 65.8 1.0
C B:THR319 3.6 64.1 1.0
CD B:GLU321 3.7 58.3 1.0
OE2 B:GLU321 4.0 63.2 1.0
CA B:THR319 4.3 62.2 1.0
CB B:THR319 4.4 42.2 1.0
C1 B:BTB504 4.5 99.5 1.0
N B:LEU320 4.5 70.3 1.0
N B:GLU321 4.6 65.2 1.0
CA B:LEU320 4.6 57.9 1.0
O B:HOH629 4.8 75.3 1.0
O B:HOH614 5.0 70.3 1.0

Reference:

M.A.Cinelli, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Nitrile in the Hole: Discovery of A Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem. V. 60 3958 2017.
ISSN: ISSN 1520-4804
PubMed: 28422508
DOI: 10.1021/ACS.JMEDCHEM.7B00259
Page generated: Sat Aug 10 21:51:37 2024

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