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Arsenic in PDB 4jsm: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine

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

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-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 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine, PDB code: 4jsm 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) 38.13 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.281, 106.445, 157.066, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 24.4

Other elements in 4jsm:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 2 atoms
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 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine (pdb code 4jsm). 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 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl) Oxy)Methyl)-4-Methylpyridin-2-Amine, PDB code: 4jsm:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4jsm

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

b:73.4
occ:1.00
 AS A:CAS384 0.0 73.4 1.0
CE2 A:CAS384 2.0 74.6 1.0
CE1 A:CAS384 2.0 72.5 1.0
SG A:CAS384 2.5 47.7 1.0
CB A:CAS384 3.2 44.2 1.0
CA A:CAS384 3.8 45.0 1.0
CE3 A:TRP324 4.5 39.0 1.0
CD2 A:TRP324 4.7 41.4 1.0
N A:CAS384 4.7 43.7 1.0
CD1 A:LEU328 4.8 42.1 1.0
CB A:TRP324 4.8 45.6 1.0
CG A:TRP324 4.8 44.4 1.0
C A:CAS384 4.9 45.6 1.0
O A:CAS384 5.0 46.0 1.0

Arsenic binding site 2 out of 2 in 4jsm

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

b:75.2
occ:1.00
 AS B:CAS384 0.0 75.2 1.0
CE2 B:CAS384 2.0 75.5 1.0
CE1 B:CAS384 2.0 77.3 1.0
SG B:CAS384 2.5 58.6 1.0
CB B:CAS384 3.3 53.6 1.0
CA B:CAS384 3.7 54.0 1.0
CE3 B:TRP324 4.4 55.9 1.0
CD2 B:TRP324 4.6 57.5 1.0
CB B:TRP324 4.6 64.0 1.0
CG B:TRP324 4.7 62.4 1.0
N B:CAS384 4.7 52.2 1.0
C B:CAS384 4.8 53.5 1.0
O B:CAS384 4.8 54.7 1.0

Reference:

Q.Jing, H.Li, J.Fang, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. In Search of Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase with More Simple Structures. Bioorg.Med.Chem. V. 21 5323 2013.
ISSN: ISSN 0968-0896
PubMed: 23867386
DOI: 10.1016/J.BMC.2013.06.014
Page generated: Wed Jul 10 12:12:59 2024

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