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Arsenic in PDB 5uod: Structure of Bovine 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 Bovine 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 Bovine 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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile, PDB code: 5uod was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 78.33 / 2.01
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.540, 106.060, 156.650, 90.00, 90.00, 90.00
R / Rfree (%) 16.8 / 21.1

Other elements in 5uod:

The structure of Structure of Bovine 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:

Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Arsenic Binding Sites:

The binding sites of Arsenic atom in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile (pdb code 5uod). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile, PDB code: 5uod:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 5uod

Go back to Arsenic Binding Sites List in 5uod
Arsenic binding site 1 out of 2 in the Structure of Bovine 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 Arsenic with other atoms in the As binding site number 1 of Structure of Bovine 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:As384

b:1.0
occ:1.00
 AS A:CAS384 0.0 1.0 1.0
CE2 A:CAS384 2.0 62.0 1.0
CE1 A:CAS384 2.0 36.3 1.0
SG A:CAS384 2.4 37.4 1.0
CB A:CAS384 3.2 34.9 1.0
CA A:CAS384 3.9 30.9 1.0
CE3 A:TRP324 4.3 30.0 1.0
CD2 A:TRP324 4.6 36.3 1.0
CD1 A:LEU328 4.6 37.5 1.0
CB A:TRP324 4.7 37.0 1.0
CG A:TRP324 4.8 35.7 1.0
N A:CAS384 4.8 32.8 1.0
CZ3 A:TRP324 5.0 28.9 1.0
C A:CAS384 5.0 34.8 1.0

Arsenic binding site 2 out of 2 in 5uod

Go back to Arsenic Binding Sites List in 5uod
Arsenic binding site 2 out of 2 in the Structure of Bovine 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 Arsenic with other atoms in the As binding site number 2 of Structure of Bovine 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:As384

b:0.2
occ:1.00
 AS B:CAS384 0.0 0.2 1.0
CE2 B:CAS384 2.0 92.7 1.0
CE1 B:CAS384 2.0 75.1 1.0
SG B:CAS384 2.4 75.0 1.0
CB B:CAS384 3.0 51.6 1.0
CA B:CAS384 3.8 54.2 1.0
CB B:TRP324 4.2 58.3 1.0
CE3 B:TRP324 4.3 54.8 1.0
CD2 B:TRP324 4.5 58.8 1.0
CG B:TRP324 4.6 60.0 1.0
N B:CAS384 4.7 53.7 1.0
C B:CAS384 4.9 51.6 1.0
O B:CAS384 5.0 55.9 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: Wed Jul 10 13:06:49 2024

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