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Arsenic in PDB 3nle: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine, PDB code: 3nle was solved by H.Ji, S.L.Delker, H.Li, P.Martasek, L.Roman, T.L.Poulos, R.B.Silverman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.41 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.501, 107.561, 158.315, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 20.6

Other elements in 3nle:

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}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 Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine (pdb code 3nle). 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 Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine, PDB code: 3nle:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 3nle

Go back to Arsenic Binding Sites List in 3nle
Arsenic binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-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 Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As950

b:0.9
occ:1.00
 AS A:CAD950 0.0 0.9 1.0
C1 A:CAD950 2.0 0.2 1.0
C2 A:CAD950 2.0 0.5 1.0
SG A:CYS384 2.8 57.2 1.0
CB A:CYS384 3.3 53.4 1.0
CA A:CYS384 4.0 53.5 1.0
CE3 A:TRP324 4.5 50.0 1.0
CD2 A:TRP324 4.6 50.8 1.0
CB A:TRP324 4.8 50.7 1.0
CG A:TRP324 4.8 50.5 1.0
CD1 A:LEU328 4.9 55.0 1.0
N A:CYS384 5.0 52.2 1.0

Arsenic binding site 2 out of 2 in 3nle

Go back to Arsenic Binding Sites List in 3nle
Arsenic binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-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 Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As950

b:0.3
occ:1.00
 AS B:CAD950 0.0 0.3 1.0
C1 B:CAD950 2.0 0.1 1.0
C2 B:CAD950 2.0 0.2 1.0
SG B:CYS384 3.4 62.6 1.0
CB B:CYS384 4.4 60.3 1.0
CD2 B:LEU328 4.5 60.4 1.0
CB B:TRP324 4.6 59.8 1.0
CE3 B:TRP324 4.8 59.5 1.0
O B:TRP324 4.9 59.4 1.0

Reference:

H.Ji, S.L.Delker, H.Li, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Exploration of the Active Site of Neuronal Nitric Oxide Synthase By the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives. J.Med.Chem. V. 53 7804 2010.
ISSN: ISSN 0022-2623
PubMed: 20958055
DOI: 10.1021/JM100947X
Page generated: Sun Jul 6 23:29:26 2025

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