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Arsenic in PDB 4d34: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl)-N-(3-Fluorophenethyl)Ethan-1-Amine

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

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

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl)-N-(3-Fluorophenethyl)Ethan-1-Amine, PDB code: 4d34 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) 40.00 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.159, 106.632, 156.638, 90.00, 90.00, 90.00
R / Rfree (%) 17.58 / 23.061

Other elements in 4d34:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl)-N-(3-Fluorophenethyl)Ethan-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 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl)-N-(3-Fluorophenethyl)Ethan-1-Amine (pdb code 4d34). 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 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl)-N-(3-Fluorophenethyl)Ethan-1-Amine, PDB code: 4d34:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4d34

Go back to Arsenic Binding Sites List in 4d34
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl)-N-(3-Fluorophenethyl)Ethan-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 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl)-N-(3-Fluorophenethyl)Ethan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:88.7
occ:1.00
 AS A:CAS384 0.0 88.7 1.0
CE2 A:CAS384 2.0 79.1 1.0
CE1 A:CAS384 2.0 70.6 1.0
SG A:CAS384 2.6 55.5 1.0
CB A:CAS384 3.1 48.1 1.0
CA A:CAS384 3.9 47.3 1.0
CE3 A:TRP324 4.2 45.5 1.0
CD2 A:TRP324 4.5 44.1 1.0
CG A:TRP324 4.7 46.4 1.0
CB A:TRP324 4.8 47.4 1.0
N A:CAS384 4.8 48.4 1.0
CZ3 A:TRP324 4.8 44.3 1.0
C A:CAS384 5.0 49.1 1.0
CD1 A:LEU328 5.0 47.0 1.0

Arsenic binding site 2 out of 2 in 4d34

Go back to Arsenic Binding Sites List in 4d34
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl)-N-(3-Fluorophenethyl)Ethan-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 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl)-N-(3-Fluorophenethyl)Ethan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:0.6
occ:1.00
 AS B:CAS384 0.0 0.6 1.0
CE2 B:CAS384 2.0 0.0 1.0
CE1 B:CAS384 2.0 0.7 1.0
SG B:CAS384 2.5 77.1 1.0
CB B:CAS384 3.2 71.1 1.0
CA B:CAS384 3.8 66.8 1.0
CE3 B:TRP324 4.5 63.0 1.0
N B:CAS384 4.6 63.4 1.0
CD2 B:TRP324 4.7 65.0 1.0
CB B:TRP324 4.9 67.4 1.0
CG B:TRP324 4.9 67.5 1.0
CD2 B:LEU328 4.9 69.2 1.0
C B:CAS384 5.0 67.1 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 12:05:37 2024

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