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Arsenic in PDB 4cu0: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl)Propyl)-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl)Propyl)-4- Methylpyridin-2-Amine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl)Propyl)-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 (R)-6-(3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl)Propyl)-4- Methylpyridin-2-Amine, PDB code: 4cu0 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) 46.98 / 2.08
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.909, 106.362, 156.896, 90.00, 90.00, 90.00
R / Rfree (%) 16.61 / 21.405

Other elements in 4cu0:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl)Propyl)-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 (R)-6-(3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl)Propyl)-4- Methylpyridin-2-Amine (pdb code 4cu0). 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 (R)-6-(3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl)Propyl)-4- Methylpyridin-2-Amine, PDB code: 4cu0:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4cu0

Go back to Arsenic Binding Sites List in 4cu0
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl)Propyl)-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 (R)-6-(3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl)Propyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:76.5
occ:1.00
 AS A:CAS384 0.0 76.5 1.0
CE2 A:CAS384 2.0 64.0 1.0
CE1 A:CAS384 2.0 77.5 1.0
SG A:CAS384 2.4 49.8 1.0
CB A:CAS384 3.1 43.9 1.0
CA A:CAS384 3.7 41.8 1.0
CE3 A:TRP324 4.2 41.2 1.0
CD2 A:TRP324 4.4 40.3 1.0
CG A:TRP324 4.5 41.3 1.0
CB A:TRP324 4.6 43.1 1.0
N A:CAS384 4.7 41.2 1.0
C A:CAS384 4.8 42.7 1.0
CZ3 A:TRP324 4.8 41.4 1.0
O A:CAS384 4.9 43.4 1.0
CD1 A:LEU328 4.9 46.8 1.0

Arsenic binding site 2 out of 2 in 4cu0

Go back to Arsenic Binding Sites List in 4cu0
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl)Propyl)-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 (R)-6-(3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl)Propyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:78.4
occ:1.00
 AS B:CAS384 0.0 78.4 1.0
CE2 B:CAS384 2.0 73.7 1.0
CE1 B:CAS384 2.0 88.2 1.0
SG B:CAS384 2.5 60.4 1.0
CB B:CAS384 3.1 52.4 1.0
CA B:CAS384 3.7 53.7 1.0
CE3 B:TRP324 4.4 58.9 1.0
N B:CAS384 4.6 52.8 1.0
CD2 B:TRP324 4.6 59.3 1.0
CB B:TRP324 4.6 57.7 1.0
CG B:TRP324 4.7 59.7 1.0
C B:CAS384 4.9 54.5 1.0
CD2 B:LEU328 5.0 60.5 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 12:00:53 2024

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