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Arsenic in PDB 4upt: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-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'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide, PDB code: 4upt 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) 39.45 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.045, 106.702, 157.674, 90.00, 90.00, 90.00
R / Rfree (%) 18.258 / 23.641

Other elements in 4upt:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-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'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide (pdb code 4upt). 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'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide, PDB code: 4upt:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4upt

Go back to Arsenic Binding Sites List in 4upt
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-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'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:75.9
occ:1.00
 AS A:CAS384 0.0 75.9 1.0
CE1 A:CAS384 2.0 59.1 1.0
CE2 A:CAS384 2.0 62.3 1.0
SG A:CAS384 2.5 53.3 1.0
CB A:CAS384 3.1 49.0 1.0
CA A:CAS384 3.8 47.5 1.0
CE3 A:TRP324 4.3 43.2 1.0
CD2 A:TRP324 4.4 44.2 1.0
CG A:TRP324 4.5 46.2 1.0
CB A:TRP324 4.6 47.6 1.0
CD1 A:LEU328 4.6 48.3 1.0
N A:CAS384 4.7 47.8 1.0
C A:CAS384 4.9 49.4 1.0
CZ3 A:TRP324 5.0 43.0 1.0

Arsenic binding site 2 out of 2 in 4upt

Go back to Arsenic Binding Sites List in 4upt
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-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'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:84.6
occ:1.00
 AS B:CAS384 0.0 84.6 1.0
CE2 B:CAS384 2.0 70.1 1.0
CE1 B:CAS384 2.0 66.0 1.0
SG B:CAS384 2.6 68.4 1.0
CB B:CAS384 3.3 60.5 1.0
CA B:CAS384 3.9 61.2 1.0
CE3 B:TRP324 4.4 64.3 1.0
CB B:TRP324 4.4 63.5 1.0
CD2 B:TRP324 4.5 65.6 1.0
CG B:TRP324 4.6 67.8 1.0
N B:CAS384 4.8 61.3 1.0
CD2 B:LEU328 5.0 56.7 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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