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Arsenic in PDB 5vvn: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl) Benzonitrile

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl) Benzonitrile

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl) Benzonitrile:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl) Benzonitrile, PDB code: 5vvn 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) 39.23 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.093, 106.388, 156.040, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 23.4

Other elements in 5vvn:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl) 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 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl) Benzonitrile (pdb code 5vvn). 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 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl) Benzonitrile, PDB code: 5vvn:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 5vvn

Go back to Arsenic Binding Sites List in 5vvn
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl) 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 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl) Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:0.8
occ:1.00
 AS A:CAS384 0.0 0.8 1.0
CE2 A:CAS384 2.0 55.1 1.0
CE1 A:CAS384 2.0 97.4 1.0
SG A:CAS384 2.4 73.4 1.0
CB A:CAS384 3.2 49.0 1.0
CA A:CAS384 3.9 51.7 1.0
CE3 A:TRP324 4.5 57.7 1.0
CD1 A:LEU328 4.5 49.0 1.0
CD2 A:TRP324 4.7 53.5 1.0
N A:CAS384 4.8 49.7 1.0
CB A:TRP324 4.9 57.3 1.0
CG A:TRP324 4.9 52.3 1.0

Arsenic binding site 2 out of 2 in 5vvn

Go back to Arsenic Binding Sites List in 5vvn
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl) 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 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl) Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:0.3
occ:1.00
 AS B:CAS384 0.0 0.3 1.0
CE1 B:CAS384 2.0 0.5 1.0
CE2 B:CAS384 2.0 82.2 1.0
SG B:CAS384 2.4 0.3 1.0
CB B:CAS384 3.1 81.8 1.0
CE3 B:TRP324 4.1 89.7 1.0
CA B:CAS384 4.1 83.1 1.0
CZ3 B:TRP324 4.7 86.8 1.0
CD2 B:TRP324 4.7 92.6 1.0
CB B:TRP324 4.8 89.8 1.0
O B:TRP324 4.9 87.8 1.0
N B:CAS384 4.9 82.3 1.0
CD2 B:LEU328 5.0 83.7 1.0

Reference:

A.V.Pensa, M.A.Cinelli, H.Li, G.Chreifi, P.Mukherjee, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines As Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem. V. 60 7146 2017.
ISSN: ISSN 1520-4804
PubMed: 28776992
DOI: 10.1021/ACS.JMEDCHEM.7B00835
Page generated: Wed Jul 10 13:09:00 2024

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