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Arsenic in PDB 4kcq: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl) Amino)Ethyl)Phenyl)Thiophene-2-Carboximidamide

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl) Amino)Ethyl)Phenyl)Thiophene-2-Carboximidamide

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl) Amino)Ethyl)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-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl) Amino)Ethyl)Phenyl)Thiophene-2-Carboximidamide, PDB code: 4kcq 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) 48.33 / 2.03
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.745, 106.409, 156.680, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 22.4

Other elements in 4kcq:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl) Amino)Ethyl)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-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl) Amino)Ethyl)Phenyl)Thiophene-2-Carboximidamide (pdb code 4kcq). 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-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl) Amino)Ethyl)Phenyl)Thiophene-2-Carboximidamide, PDB code: 4kcq:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4kcq

Go back to Arsenic Binding Sites List in 4kcq
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl) Amino)Ethyl)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-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl) Amino)Ethyl)Phenyl)Thiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:54.8
occ:1.00
 AS A:CAS384 0.0 54.8 1.0
CE1 A:CAS384 2.0 49.1 1.0
CE2 A:CAS384 2.0 50.6 1.0
SG A:CAS384 2.5 45.7 1.0
CB A:CAS384 3.0 41.4 1.0
CA A:CAS384 3.7 39.9 1.0
CE3 A:TRP324 4.1 36.9 1.0
CD2 A:TRP324 4.1 37.6 1.0
CG A:TRP324 4.2 39.6 1.0
CB A:TRP324 4.3 40.1 1.0
N A:CAS384 4.7 39.8 1.0
C A:CAS384 4.7 40.5 1.0
O A:CAS384 4.8 40.2 1.0
CZ3 A:TRP324 4.8 34.4 1.0
CE2 A:TRP324 4.9 37.1 1.0
CD1 A:LEU328 4.9 40.0 1.0
CD1 A:TRP324 4.9 39.9 1.0

Arsenic binding site 2 out of 2 in 4kcq

Go back to Arsenic Binding Sites List in 4kcq
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl) Amino)Ethyl)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-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl) Amino)Ethyl)Phenyl)Thiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:57.1
occ:1.00
 AS B:CAS384 0.0 57.1 1.0
CE1 B:CAS384 2.0 54.0 1.0
CE2 B:CAS384 2.0 55.2 1.0
SG B:CAS384 2.5 47.9 1.0
CB B:CAS384 3.0 43.7 1.0
CA B:CAS384 3.7 44.7 1.0
CB B:TRP324 4.2 44.2 1.0
CE3 B:TRP324 4.2 40.5 1.0
CG B:TRP324 4.3 43.3 1.0
CD2 B:TRP324 4.3 41.3 1.0
N B:CAS384 4.6 44.7 1.0
C B:CAS384 4.8 44.0 1.0
O B:CAS384 4.9 42.6 1.0
CD2 B:LEU328 4.9 44.3 1.0

Reference:

H.Huang, H.Li, S.Yang, G.Chreifi, P.Martasek, L.J.Roman, F.L.Meyskens, T.L.Poulos, R.B.Silverman. Potent and Selective Double-Headed Thiophene-2-Carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase For the Treatment of Melanoma. J.Med.Chem. V. 57 686 2014.
ISSN: ISSN 0022-2623
PubMed: 24447275
DOI: 10.1021/JM401252E
Page generated: Wed Jul 10 12:14:10 2024

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