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Arsenic in PDB 4uha: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(Methyl(2- (Methylamino)Ethyl)Amino)Benzonitrile

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(Methyl(2- (Methylamino)Ethyl)Amino)Benzonitrile

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(Methyl(2- (Methylamino)Ethyl)Amino)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-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(Methyl(2- (Methylamino)Ethyl)Amino)Benzonitrile, PDB code: 4uha 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) 39.17 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.959, 106.300, 156.517, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 24

Other elements in 4uha:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(Methyl(2- (Methylamino)Ethyl)Amino)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-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(Methyl(2- (Methylamino)Ethyl)Amino)Benzonitrile (pdb code 4uha). 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-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(Methyl(2- (Methylamino)Ethyl)Amino)Benzonitrile, PDB code: 4uha:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4uha

Go back to Arsenic Binding Sites List in 4uha
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(Methyl(2- (Methylamino)Ethyl)Amino)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-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(Methyl(2- (Methylamino)Ethyl)Amino)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:80.8
occ:1.00
 AS A:CAS384 0.0 80.8 1.0
CE2 A:CAS384 2.0 44.8 1.0
CE1 A:CAS384 2.0 62.1 1.0
SG A:CAS384 2.9 56.8 1.0
CB A:CAS384 3.3 38.5 1.0
CA A:CAS384 3.9 37.6 1.0
CE3 A:TRP324 4.5 37.6 1.0
CD2 A:TRP324 4.5 37.2 1.0
CB A:TRP324 4.5 36.5 1.0
CG A:TRP324 4.6 35.4 1.0
CD1 A:LEU328 4.8 34.9 1.0
N A:CAS384 4.9 31.9 1.0

Arsenic binding site 2 out of 2 in 4uha

Go back to Arsenic Binding Sites List in 4uha
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(Methyl(2- (Methylamino)Ethyl)Amino)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-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-(Methyl(2- (Methylamino)Ethyl)Amino)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:97.1
occ:1.00
 AS B:CAS384 0.0 97.1 1.0
CE2 B:CAS384 2.0 0.4 1.0
CE1 B:CAS384 2.0 0.4 1.0
SG B:CAS384 3.0 84.3 1.0
CB B:CAS384 3.4 69.0 1.0
CA B:CAS384 4.0 63.6 1.0
CE3 B:TRP324 4.7 65.2 1.0
N B:CAS384 4.7 59.2 1.0
CB B:TRP324 4.9 56.6 1.0
CD2 B:TRP324 5.0 69.1 1.0

Reference:

S.Kang, H.Li, W.Tang, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. 2-Aminopyridines with A Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity. J. Med. Chem. V. 58 5548 2015.
ISSN: ISSN 1520-4804
PubMed: 26120733
DOI: 10.1021/ACS.JMEDCHEM.5B00573
Page generated: Wed Jul 10 12:27:55 2024

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