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Arsenic in PDB 5fvy: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin- 1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin- 1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin- 1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin- 1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine, PDB code: 5fvy 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) 87.847 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.103, 106.247, 156.183, 90.00, 90.00, 90.00
R / Rfree (%) 16.85 / 21.3

Other elements in 5fvy:

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

Arsenic binding site 1 out of 2 in 5fvy

Go back to Arsenic Binding Sites List in 5fvy
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin- 1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine


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-Methyl-6-(2-(5-(4-Methylpiperazin- 1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:98.4
occ:1.00
 AS A:CAS384 0.0 98.4 1.0
CE2 A:CAS384 2.0 62.6 1.0
CE1 A:CAS384 2.0 82.0 1.0
SG A:CAS384 2.4 43.9 1.0
CB A:CAS384 3.2 38.9 1.0
CA A:CAS384 3.8 36.6 1.0
O A:HOH2160 3.9 54.8 1.0
CE3 A:TRP324 4.5 34.4 1.0
N A:CAS384 4.6 34.1 1.0
CD2 A:TRP324 4.7 35.6 1.0
CD1 A:LEU328 4.8 34.8 1.0
CG A:TRP324 4.9 37.8 1.0
C A:CAS384 4.9 40.4 1.0
CB A:TRP324 4.9 42.0 1.0

Arsenic binding site 2 out of 2 in 5fvy

Go back to Arsenic Binding Sites List in 5fvy
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin- 1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine


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-Methyl-6-(2-(5-(4-Methylpiperazin- 1-Yl)Pyridin-3-Yl)Ethyl)Pyridin-2-Amine 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
CE2 B:CAS384 2.0 0.7 1.0
CE1 B:CAS384 2.0 54.7 1.0
SG B:CAS384 2.4 88.0 1.0
CB B:CAS384 3.1 55.4 1.0
CA B:CAS384 4.0 55.9 1.0
CE3 B:TRP324 4.1 66.9 1.0
CD2 B:TRP324 4.5 68.3 1.0
CB B:TRP324 4.6 61.2 1.0
CG B:TRP324 4.7 66.8 1.0
CZ3 B:TRP324 4.7 63.4 1.0
N B:CAS384 4.9 53.5 1.0

Reference:

H.Wang, Y.Qin, H.Li, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition By Optimization of the 2-Aminopyridine-Based Scaffold with A Pyridine Linker. J.Med.Chem. V. 59 4913 2016.
ISSN: ISSN 0022-2623
PubMed: 27050842
DOI: 10.1021/ACS.JMEDCHEM.6B00273
Page generated: Wed Jul 10 12:48:58 2024

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