Atomistry » Arsenic » PDB 4cx1-4j8m » 4d39
Atomistry »
  Arsenic »
    PDB 4cx1-4j8m »
      4d39 »

Arsenic in PDB 4d39: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex WITH2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N- (3-Cyanobenzyl)Ethan-1-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex WITH2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N- (3-Cyanobenzyl)Ethan-1-Amine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex WITH2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N- (3-Cyanobenzyl)Ethan-1-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex WITH2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N- (3-Cyanobenzyl)Ethan-1-Amine, PDB code: 4d39 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) 39.077 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.756, 106.122, 156.308, 90.00, 90.00, 90.00
R / Rfree (%) 17.22 / 22.2

Other elements in 4d39:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex WITH2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N- (3-Cyanobenzyl)Ethan-1-Amine also contains other interesting chemical elements:

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 WITH2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N- (3-Cyanobenzyl)Ethan-1-Amine (pdb code 4d39). 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 WITH2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N- (3-Cyanobenzyl)Ethan-1-Amine, PDB code: 4d39:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4d39

Go back to Arsenic Binding Sites List in 4d39
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex WITH2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N- (3-Cyanobenzyl)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 WITH2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N- (3-Cyanobenzyl)Ethan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:81.0
occ:1.00
 AS A:CAS384 0.0 81.0 1.0
CE1 A:CAS384 2.0 87.9 1.0
CE2 A:CAS384 2.0 59.8 1.0
SG A:CAS384 2.4 42.1 1.0
CB A:CAS384 3.0 31.0 1.0
CA A:CAS384 3.7 32.3 1.0
CE3 A:TRP324 4.4 33.2 1.0
CD2 A:TRP324 4.6 31.5 1.0
N A:CAS384 4.6 32.1 1.0
CD1 A:LEU328 4.8 30.9 1.0
CG A:TRP324 4.8 36.8 1.0
C A:CAS384 4.8 39.6 1.0
CB A:TRP324 4.9 36.0 1.0
CZ3 A:TRP324 5.0 30.4 1.0
O A:CAS384 5.0 37.9 1.0

Arsenic binding site 2 out of 2 in 4d39

Go back to Arsenic Binding Sites List in 4d39
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex WITH2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N- (3-Cyanobenzyl)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 WITH2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N- (3-Cyanobenzyl)Ethan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:85.5
occ:1.00
 AS B:CAS384 0.0 85.5 1.0
CE2 B:CAS384 2.0 90.2 1.0
CE1 B:CAS384 2.0 59.1 1.0
SG B:CAS384 2.4 57.4 1.0
CB B:CAS384 3.1 46.6 1.0
CA B:CAS384 3.6 47.5 1.0
N B:CAS384 4.5 44.2 1.0
CE3 B:TRP324 4.6 47.0 1.0
C B:CAS384 4.8 49.1 1.0
CD2 B:TRP324 4.8 50.2 1.0
CB B:TRP324 4.8 48.7 1.0
O B:CAS384 4.9 53.4 1.0
CG B:TRP324 5.0 48.4 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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy