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Arsenic in PDB 4upr: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N,N''-{[(2S)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N,N''-{[(2S)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N,N''-{[(2S)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N,N''-{[(2S)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide, PDB code: 4upr 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) 39.35 / 1.93
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.160, 106.732, 157.560, 90.00, 90.00, 90.00
R / Rfree (%) 17.131 / 20.678

Other elements in 4upr:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N,N''-{[(2S)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide 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 with N,N''-{[(2S)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide (pdb code 4upr). 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,N''-{[(2S)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide, PDB code: 4upr:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4upr

Go back to Arsenic Binding Sites List in 4upr
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N,N''-{[(2S)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide


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,N''-{[(2S)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:61.7
occ:1.00
 AS A:CAS384 0.0 61.7 1.0
CE2 A:CAS384 2.0 48.0 1.0
CE1 A:CAS384 2.0 57.9 1.0
SG A:CAS384 2.5 42.1 1.0
CB A:CAS384 3.1 36.7 1.0
CA A:CAS384 3.7 37.3 1.0
CE3 A:TRP324 4.1 32.9 1.0
CD2 A:TRP324 4.2 34.5 1.0
CG A:TRP324 4.3 35.9 1.0
CB A:TRP324 4.3 36.5 1.0
O A:CAS384 4.7 37.9 1.0
C A:CAS384 4.7 37.6 1.0
N A:CAS384 4.8 36.0 1.0
CZ3 A:TRP324 4.8 31.7 1.0
CD1 A:LEU328 4.9 39.5 1.0
CE2 A:TRP324 4.9 34.0 1.0
CD1 A:TRP324 5.0 35.7 1.0

Arsenic binding site 2 out of 2 in 4upr

Go back to Arsenic Binding Sites List in 4upr
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N,N''-{[(2S)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide


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,N''-{[(2S)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:68.3
occ:1.00
 AS B:CAS384 0.0 68.3 1.0
CE2 B:CAS384 2.0 62.4 1.0
CE1 B:CAS384 2.0 65.7 1.0
SG B:CAS384 2.5 57.0 1.0
CB B:CAS384 3.2 52.8 1.0
CA B:CAS384 3.9 51.6 1.0
CB B:TRP324 4.4 54.5 1.0
CE3 B:TRP324 4.5 49.8 1.0
CG B:TRP324 4.5 54.1 1.0
CD2 B:TRP324 4.5 51.5 1.0
N B:CAS384 4.8 49.1 1.0
C B:CAS384 4.9 50.2 1.0
O B:CAS384 5.0 52.9 1.0

Reference:

Q.Jing, H.Li, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Combination of Chiral Linkers with Thiophenecarboximidamide Heads to Improve the Selectivity of Inhibitors of Neuronal Nitric Oxide Synthase. Bioorg.Med.Chem.Lett. V. 24 4504 2014.
ISSN: ISSN 0960-894X
PubMed: 25149509
DOI: 10.1016/J.BMCL.2014.07.079
Page generated: Wed Jul 10 12:29:02 2024

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