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Arsenic in PDB 4d35: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine

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

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

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine, PDB code: 4d35 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) 87.78 / 2.18
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.633, 105.896, 156.954, 90.00, 90.00, 90.00
R / Rfree (%) 18.56 / 23.957

Other elements in 4d35:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-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 N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine (pdb code 4d35). 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-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine, PDB code: 4d35:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4d35

Go back to Arsenic Binding Sites List in 4d35
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-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 N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:86.1
occ:1.00
 AS A:CAS384 0.0 86.1 1.0
CE2 A:CAS384 2.0 60.6 1.0
CE1 A:CAS384 2.0 57.5 1.0
SG A:CAS384 2.4 48.2 1.0
CB A:CAS384 3.2 41.9 1.0
CA A:CAS384 3.9 41.5 1.0
CE3 A:TRP324 4.4 38.5 1.0
CD2 A:TRP324 4.6 39.3 1.0
N A:CAS384 4.7 41.1 1.0
CG A:TRP324 4.8 39.9 1.0
CB A:TRP324 4.9 41.5 1.0
CD1 A:LEU328 4.9 37.8 1.0
CZ3 A:TRP324 5.0 36.4 1.0
C A:CAS384 5.0 42.0 1.0

Arsenic binding site 2 out of 2 in 4d35

Go back to Arsenic Binding Sites List in 4d35
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-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 N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:0.9
occ:1.00
 AS B:CAS384 0.0 0.9 1.0
CE2 B:CAS384 2.0 78.0 1.0
CE1 B:CAS384 2.0 77.2 1.0
SG B:CAS384 2.7 76.2 1.0
CB B:CAS384 3.3 59.8 1.0
CA B:CAS384 4.0 58.5 1.0
CE3 B:TRP324 4.2 53.7 1.0
CB B:TRP324 4.2 62.0 1.0
CD2 B:TRP324 4.3 57.7 1.0
CG B:TRP324 4.4 61.5 1.0
N B:CAS384 4.9 56.4 1.0
CZ3 B:TRP324 4.9 49.6 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: Sun Jul 6 23:41:24 2025

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