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Arsenic in PDB 5vv9: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)Benzonitrile

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)Benzonitrile

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)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-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)Benzonitrile, PDB code: 5vv9 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) 38.92 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.245, 106.127, 155.832, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 25.6

Other elements in 5vv9:

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)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-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)Benzonitrile (pdb code 5vv9). 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)Benzonitrile, PDB code: 5vv9:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 5vv9

Go back to Arsenic Binding Sites List in 5vv9
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)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-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:0.7
occ:1.00
 AS A:CAS384 0.0 0.7 1.0
CE1 A:CAS384 2.0 0.4 1.0
CE2 A:CAS384 2.0 68.8 1.0
SG A:CAS384 2.5 77.3 1.0
CB A:CAS384 3.1 54.5 1.0
CA A:CAS384 3.9 63.0 1.0
CE3 A:TRP324 4.4 69.9 1.0
CD2 A:TRP324 4.6 71.8 1.0
CB A:TRP324 4.7 73.1 1.0
N A:CAS384 4.8 54.3 1.0
CG A:TRP324 4.8 74.2 1.0
CD2 A:LEU328 4.8 55.4 1.0

Arsenic binding site 2 out of 2 in 5vv9

Go back to Arsenic Binding Sites List in 5vv9
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)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-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:1.0
occ:1.00
 AS B:CAS384 0.0 1.0 1.0
CE2 B:CAS384 2.0 0.7 1.0
CE1 B:CAS384 2.0 0.8 1.0
SG B:CAS384 2.3 0.1 1.0
CB B:CAS384 2.7 0.5 1.0
CA B:CAS384 3.6 97.8 1.0
CE3 B:TRP324 4.0 84.1 1.0
CD2 B:TRP324 4.5 90.9 1.0
CZ3 B:TRP324 4.5 86.7 1.0
N B:CAS384 4.5 95.6 1.0
C B:CAS384 4.8 84.8 1.0
CB B:TRP324 4.8 93.0 1.0
CG B:TRP324 4.9 93.5 1.0
O B:CAS384 4.9 92.6 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 13:08:04 2024

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