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Arsenic in PDB 3pnh: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2-Fluoro-2-(3-Fluorophenyl) Ethyl) Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2-Fluoro-2-(3-Fluorophenyl) Ethyl) Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2-Fluoro-2-(3-Fluorophenyl) Ethyl) Amino)Ethoxy)Pyrrolidin-3-Yl)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-(((3R,4R)-4-(2-((2-Fluoro-2-(3-Fluorophenyl) Ethyl) Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3pnh was solved by S.L.Delker, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.46 / 1.93
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.939, 106.997, 156.860, 90.00, 90.00, 90.00
R / Rfree (%) 16.4 / 20.4

Other elements in 3pnh:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2-Fluoro-2-(3-Fluorophenyl) Ethyl) Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 4 atoms
Zinc (Zn) 1 atom
Iron (Fe) 2 atoms

Arsenic Binding Sites:

The binding sites of Arsenic atom in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2-Fluoro-2-(3-Fluorophenyl) Ethyl) Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine (pdb code 3pnh). 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-(((3R,4R)-4-(2-((2-Fluoro-2-(3-Fluorophenyl) Ethyl) Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3pnh:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 3pnh

Go back to Arsenic Binding Sites List in 3pnh
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2-Fluoro-2-(3-Fluorophenyl) Ethyl) Amino)Ethoxy)Pyrrolidin-3-Yl)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-(((3R,4R)-4-(2-((2-Fluoro-2-(3-Fluorophenyl) Ethyl) Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As950

b:47.0
occ:1.00
 AS A:CAD950 0.0 47.0 1.0
C1 A:CAD950 2.0 45.5 1.0
C2 A:CAD950 2.0 51.8 1.0
SG A:CYS384 2.4 31.2 1.0
CB A:CYS384 3.1 27.4 1.0
CA A:CYS384 3.7 27.4 1.0
O A:HOH1179 4.0 34.1 1.0
CE3 A:TRP324 4.1 23.6 1.0
CD2 A:TRP324 4.3 26.8 1.0
CG A:TRP324 4.4 26.8 1.0
CB A:TRP324 4.4 28.1 1.0
CD1 A:LEU328 4.6 31.3 1.0
N A:CYS384 4.7 25.6 1.0
C A:CYS384 4.8 27.4 1.0
CZ3 A:TRP324 4.8 23.4 1.0
O A:CYS384 4.9 27.8 1.0
O A:HOH1116 5.0 14.2 1.0

Arsenic binding site 2 out of 2 in 3pnh

Go back to Arsenic Binding Sites List in 3pnh
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2-Fluoro-2-(3-Fluorophenyl) Ethyl) Amino)Ethoxy)Pyrrolidin-3-Yl)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-(((3R,4R)-4-(2-((2-Fluoro-2-(3-Fluorophenyl) Ethyl) Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As950

b:46.8
occ:1.00
 AS B:CAD950 0.0 46.8 1.0
C1 B:CAD950 2.0 42.2 1.0
C2 B:CAD950 2.0 45.2 1.0
SG B:CYS384 2.3 33.2 1.0
CB B:CYS384 3.1 33.4 1.0
CA B:CYS384 3.6 34.5 1.0
O B:HOH1248 4.2 20.5 1.0
N B:CYS384 4.5 33.6 1.0
CE3 B:TRP324 4.8 36.0 1.0
C B:CYS384 4.8 34.4 1.0
CD2 B:LEU328 4.9 40.5 1.0
CD2 B:TRP324 4.9 37.1 1.0
O B:CYS384 5.0 33.5 1.0

Reference:

F.Xue, J.M.Kraus, K.J.Labby, H.Ji, J.Mataka, G.Xia, H.Li, S.L.Delker, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Improved Synthesis of Chiral Pyrrolidine Inhibitors and Their Binding Properties to Neuronal Nitric Oxide Synthase. J.Med.Chem. V. 54 6399 2011.
ISSN: ISSN 0022-2623
PubMed: 21809851
DOI: 10.1021/JM200411J
Page generated: Wed Jul 10 11:52:34 2024

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