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Arsenic in PDB 4d37: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine, PDB code: 4d37 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) 63.047 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.240, 106.380, 156.550, 90.00, 90.00, 90.00
R / Rfree (%) 18.15 / 22.92

Other elements in 4d37:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine 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 N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine (pdb code 4d37). 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 N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine, PDB code: 4d37:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4d37

Go back to Arsenic Binding Sites List in 4d37
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine


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 N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:77.8
occ:1.00
 AS A:CAS384 0.0 77.8 1.0
CE2 A:CAS384 2.0 48.7 1.0
CE1 A:CAS384 2.0 97.8 1.0
SG A:CAS384 2.5 53.2 1.0
CB A:CAS384 3.1 40.4 1.0
CA A:CAS384 3.8 41.7 1.0
O A:HOH2151 4.1 54.8 1.0
CE3 A:TRP324 4.4 45.0 1.0
CD2 A:TRP324 4.5 46.1 1.0
CB A:TRP324 4.6 43.3 1.0
CG A:TRP324 4.7 46.6 1.0
N A:CAS384 4.7 41.0 1.0
CD1 A:LEU328 4.7 46.1 1.0
C A:CAS384 4.9 44.7 1.0

Arsenic binding site 2 out of 2 in 4d37

Go back to Arsenic Binding Sites List in 4d37
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine


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 N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:91.8
occ:1.00
 AS B:CAS384 0.0 91.8 1.0
CE2 B:CAS384 2.0 70.5 1.0
CE1 B:CAS384 2.0 0.6 1.0
SG B:CAS384 2.4 82.5 1.0
CB B:CAS384 3.0 59.0 1.0
CA B:CAS384 3.6 55.8 1.0
CE3 B:TRP324 4.5 63.4 1.0
N B:CAS384 4.5 53.2 1.0
CB B:TRP324 4.7 68.0 1.0
CD2 B:TRP324 4.7 66.2 1.0
CG B:TRP324 4.8 67.6 1.0
C B:CAS384 4.8 58.9 1.0
CD2 B:LEU328 5.0 68.3 1.0
O B:CAS384 5.0 62.1 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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