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Arsenic in PDB 4d3a: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl- 1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl- 1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl- 1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl- 1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine, PDB code: 4d3a was solved by G.Chreifi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.988 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.623, 105.877, 155.952, 90.00, 90.00, 90.00
R / Rfree (%) 16.21 / 21.04

Other elements in 4d3a:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl- 1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine also contains other interesting chemical elements:

Fluorine (F) 2 atoms
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-(3-Fluorophenyl)-N-2-(2-(5-Methyl- 1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine (pdb code 4d3a). 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-(3-Fluorophenyl)-N-2-(2-(5-Methyl- 1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine, PDB code: 4d3a:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4d3a

Go back to Arsenic Binding Sites List in 4d3a
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl- 1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-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 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl- 1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:72.9
occ:1.00
 AS A:CAS384 0.0 72.9 1.0
CE2 A:CAS384 2.0 57.0 1.0
CE1 A:CAS384 2.0 82.2 1.0
SG A:CAS384 2.4 34.7 1.0
CB A:CAS384 3.2 30.4 1.0
CA A:CAS384 3.8 23.1 1.0
O A:HOH2181 4.4 47.5 1.0
CE3 A:TRP324 4.5 26.1 1.0
N A:CAS384 4.7 27.6 1.0
CD2 A:TRP324 4.7 26.0 1.0
CD1 A:LEU328 4.8 26.2 1.0
C A:CAS384 4.9 31.1 1.0
CG A:TRP324 4.9 26.1 1.0
CB A:TRP324 4.9 28.5 1.0
O A:CAS384 5.0 31.8 1.0

Arsenic binding site 2 out of 2 in 4d3a

Go back to Arsenic Binding Sites List in 4d3a
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl- 1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-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 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl- 1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:83.7
occ:1.00
 AS B:CAS384 0.0 83.7 1.0
CE2 B:CAS384 2.0 83.4 1.0
CE1 B:CAS384 2.0 74.1 1.0
SG B:CAS384 2.4 68.2 1.0
CB B:CAS384 3.1 38.2 1.0
CA B:CAS384 3.9 43.0 1.0
CE3 B:TRP324 4.2 51.6 1.0
CB B:TRP324 4.5 48.9 1.0
CD2 B:TRP324 4.5 54.7 1.0
CG B:TRP324 4.7 54.9 1.0
N B:CAS384 4.8 42.9 1.0
CZ3 B:TRP324 4.9 49.9 1.0
C B:CAS384 4.9 44.1 1.0

Reference:

P.Mukherjee, H.Li, I.F.Sevrioukova, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Novel 2,4-Disubstituted Pyrimidines As Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem. 2014.
ISSN: ESSN 1520-4804
PubMed: 25489882
DOI: 10.1021/JM501719E
Page generated: Wed Jul 10 12:06:44 2024

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