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Arsenic in PDB 5vva: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Amino-4-Methylquinolin-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-Amino-4-Methylquinolin-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-Amino-4-Methylquinolin-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-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)-2-Methylbenzonitrile, PDB code: 5vva 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) 87.54 / 2.55
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.270, 105.950, 155.410, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 25.4

Other elements in 5vva:

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

Arsenic binding site 1 out of 2 in 5vva

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

b:0.3
occ:1.00
 AS A:CAS384 0.0 0.3 1.0
CE2 A:CAS384 2.0 65.5 1.0
CE1 A:CAS384 2.0 94.8 1.0
SG A:CAS384 2.4 74.5 1.0
CB A:CAS384 3.2 50.5 1.0
CA A:CAS384 3.9 51.0 1.0
CE3 A:TRP324 4.2 65.0 1.0
CD2 A:TRP324 4.6 63.2 1.0
CD2 A:LEU328 4.7 49.5 1.0
N A:CAS384 4.8 50.3 1.0
CZ3 A:TRP324 4.8 71.0 1.0
CB A:TRP324 4.8 60.1 1.0
CG A:TRP324 4.9 64.1 1.0

Arsenic binding site 2 out of 2 in 5vva

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

b:0.5
occ:1.00
 AS B:CAS384 0.0 0.5 1.0
CE1 B:CAS384 2.0 0.2 1.0
CE2 B:CAS384 2.0 1.0 1.0
SG B:CAS384 2.4 0.4 1.0
CB B:CAS384 2.9 1.0 1.0
CA B:CAS384 3.8 95.8 1.0
CE3 B:TRP324 4.2 77.9 1.0
CD2 B:TRP324 4.4 82.8 1.0
CB B:TRP324 4.5 81.5 1.0
CG B:TRP324 4.6 86.5 1.0
N B:CAS384 4.6 88.5 1.0
CZ3 B:TRP324 4.8 73.8 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: Mon Jul 7 00:30:32 2025

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