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Arsenic in PDB 5vv8: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile

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

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)-2- Methylbenzonitrile:
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)-2- Methylbenzonitrile, PDB code: 5vv8 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) 53.19 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.800, 106.380, 156.280, 90.00, 90.00, 90.00
R / Rfree (%) 16.3 / 20.8

Other elements in 5vv8:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile 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)-2- Methylbenzonitrile (pdb code 5vv8). 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)-2- Methylbenzonitrile, PDB code: 5vv8:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 5vv8

Go back to Arsenic Binding Sites List in 5vv8
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)-2- Methylbenzonitrile


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)-2- Methylbenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:71.3
occ:1.00
 AS A:CAS384 0.0 71.3 1.0
CE2 A:CAS384 2.0 57.8 1.0
CE1 A:CAS384 2.0 91.2 1.0
SG A:CAS384 2.4 41.7 1.0
CB A:CAS384 3.1 31.4 1.0
CA A:CAS384 3.7 33.9 1.0
O A:HOH791 4.4 48.8 1.0
CE3 A:TRP324 4.5 37.0 1.0
CD2 A:TRP324 4.5 35.3 1.0
N A:CAS384 4.6 37.2 1.0
CG A:TRP324 4.6 33.3 1.0
CB A:TRP324 4.6 37.7 1.0
C A:CAS384 4.9 35.7 1.0
CD1 A:LEU328 4.9 37.4 1.0

Arsenic binding site 2 out of 2 in 5vv8

Go back to Arsenic Binding Sites List in 5vv8
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)-2- Methylbenzonitrile


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)-2- Methylbenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As507

b:85.0
occ:1.00
 AS B:CAD507 0.0 85.0 1.0
C1 B:CAD507 2.0 99.5 1.0
C2 B:CAD507 2.0 60.4 1.0
SG B:CAS384 2.4 64.4 1.0
CB B:CAS384 3.0 49.5 1.0
CA B:CAS384 3.8 52.3 1.0
CE3 B:TRP324 4.0 53.5 1.0
CB B:TRP324 4.1 55.0 1.0
CD2 B:TRP324 4.2 58.1 1.0
CG B:TRP324 4.3 55.6 1.0
N B:CAS384 4.8 52.7 1.0
CZ3 B:TRP324 4.8 52.1 1.0
C B:CAS384 4.9 48.9 1.0
O B:TRP324 5.0 58.3 1.0
O B:CAS384 5.0 50.0 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 13:08:02 2024

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