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Arsenic in PDB 4ctz: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine, PDB code: 4ctz was solved by G.Chreifi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.58 / 2.01
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.032, 106.697, 158.400, 90.00, 90.00, 90.00
R / Rfree (%) 16.461 / 20.54

Other elements in 4ctz:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-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 with (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine (pdb code 4ctz). 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 (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine, PDB code: 4ctz:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4ctz

Go back to Arsenic Binding Sites List in 4ctz
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-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 (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:78.2
occ:1.00
 AS A:CAS384 0.0 78.2 1.0
CE1 A:CAS384 2.0 65.3 1.0
CE2 A:CAS384 2.0 71.8 1.0
SG A:CAS384 2.6 58.5 1.0
CB A:CAS384 3.0 52.0 1.0
CA A:CAS384 3.8 52.3 1.0
CE3 A:TRP324 4.1 49.0 1.0
CD2 A:TRP324 4.2 49.2 1.0
CG A:TRP324 4.3 51.9 1.0
CB A:TRP324 4.4 51.5 1.0
N A:CAS384 4.8 49.4 1.0
C A:CAS384 4.8 51.5 1.0
O A:CAS384 4.8 52.6 1.0
CZ3 A:TRP324 4.8 46.3 1.0
CE2 A:TRP324 4.9 51.2 1.0
CD1 A:TRP324 5.0 53.6 1.0

Arsenic binding site 2 out of 2 in 4ctz

Go back to Arsenic Binding Sites List in 4ctz
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-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 (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:88.9
occ:1.00
 AS B:CAS384 0.0 88.9 1.0
CE2 B:CAS384 2.0 84.5 1.0
CE1 B:CAS384 2.0 87.9 1.0
SG B:CAS384 2.4 72.4 1.0
CB B:CAS384 3.3 70.5 1.0
CA B:CAS384 4.0 61.3 1.0
CE3 B:TRP324 4.2 57.7 1.0
CB B:TRP324 4.2 56.8 1.0
CD2 B:TRP324 4.4 56.3 1.0
CG B:TRP324 4.4 61.1 1.0
CD2 B:LEU328 4.8 59.0 1.0
N B:CAS384 4.8 61.9 1.0
CZ3 B:TRP324 4.9 61.9 1.0

Reference:

S.Kang, W.Tang, H.Li, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Nitric Oxide Synthase Inhibitors That Interact with Both A Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity. J.Med.Chem. V. 57 4382 2014.
ISSN: ISSN 0022-2623
PubMed: 24758147
DOI: 10.1021/JM5004182
Page generated: Wed Jul 10 11:59:42 2024

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