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Arsenic in PDB 5fvz: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino)Propyl) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine

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

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

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino)Propyl) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine, PDB code: 5fvz 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) 39.191 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.765, 106.693, 157.447, 90.00, 90.00, 90.00
R / Rfree (%) 17.25 / 21.14

Other elements in 5fvz:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino)Propyl) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Iron (Fe) 2 atoms
Chlorine (Cl) 2 atoms

Arsenic Binding Sites:

The binding sites of Arsenic atom in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino)Propyl) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine (pdb code 5fvz). 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 6-(2-(5-(3-(Dimethylamino)Propyl) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine, PDB code: 5fvz:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 5fvz

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

b:83.7
occ:1.00
 AS A:CAS384 0.0 83.7 1.0
CE2 A:CAS384 2.0 83.1 1.0
CE1 A:CAS384 2.0 53.8 1.0
SG A:CAS384 2.4 40.7 1.0
CB A:CAS384 3.2 41.5 1.0
CA A:CAS384 3.8 33.3 1.0
O A:HOH2219 4.2 53.0 1.0
CE3 A:TRP324 4.5 32.5 1.0
N A:CAS384 4.7 39.1 1.0
CD2 A:TRP324 4.8 37.1 1.0
CD1 A:LEU328 4.8 35.8 1.0
C A:CAS384 4.9 34.9 1.0
CG A:TRP324 5.0 34.6 1.0
CB A:TRP324 5.0 38.8 1.0

Arsenic binding site 2 out of 2 in 5fvz

Go back to Arsenic Binding Sites List in 5fvz
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-(3-(Dimethylamino)Propyl) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-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 6-(2-(5-(3-(Dimethylamino)Propyl) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine 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 82.0 1.0
CE1 B:CAS384 2.0 66.8 1.0
SG B:CAS384 2.4 75.0 1.0
CB B:CAS384 3.2 48.8 1.0
CA B:CAS384 4.0 54.6 1.0
CE3 B:TRP324 4.2 58.4 1.0
CB B:TRP324 4.3 62.9 1.0
CD2 B:TRP324 4.4 62.8 1.0
CG B:TRP324 4.5 63.0 1.0
N B:CAS384 4.9 55.0 1.0
CZ3 B:TRP324 5.0 56.6 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 12:48:59 2024

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