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Arsenic in PDB 3n5r: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 4-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Phenethyl)-6- Methylpyridin-2-Amine

Enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 4-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Phenethyl)-6- Methylpyridin-2-Amine

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

Protein crystallography data

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 4-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Phenethyl)-6- Methylpyridin-2-Amine, PDB code: 3n5r 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) 44.12 / 2.57
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.928, 106.708, 156.901, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 24.4

Other elements in 3n5r:

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 4-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Phenethyl)-6- 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 Endothelial Nitric Oxide Synthase Heme Domain Complexed with 4-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Phenethyl)-6- Methylpyridin-2-Amine (pdb code 3n5r). 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 4-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Phenethyl)-6- Methylpyridin-2-Amine, PDB code: 3n5r:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 3n5r

Go back to Arsenic Binding Sites List in 3n5r
Arsenic binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 4-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Phenethyl)-6- 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 4-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Phenethyl)-6- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As950

b:53.9
occ:1.00
 AS A:CAD950 0.0 53.9 1.0
C1 A:CAD950 2.0 53.4 1.0
C2 A:CAD950 2.0 56.2 1.0
SG A:CYS384 2.4 43.9 1.0
CB A:CYS384 3.1 41.1 1.0
CA A:CYS384 3.7 41.6 1.0
CE3 A:TRP324 4.3 35.8 1.0
CD2 A:TRP324 4.5 38.6 1.0
O A:HOH1028 4.6 13.3 1.0
N A:CYS384 4.6 41.2 1.0
CG A:TRP324 4.7 42.0 1.0
CB A:TRP324 4.7 44.9 1.0
CD1 A:LEU328 4.7 41.9 1.0
C A:CYS384 4.9 41.1 1.0
CZ3 A:TRP324 4.9 31.4 1.0

Arsenic binding site 2 out of 2 in 3n5r

Go back to Arsenic Binding Sites List in 3n5r
Arsenic binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 4-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Phenethyl)-6- 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 4-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Phenethyl)-6- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As950

b:55.2
occ:1.00
 AS B:CAD950 0.0 55.2 1.0
C1 B:CAD950 2.0 51.2 1.0
C2 B:CAD950 2.0 53.6 1.0
SG B:CYS384 2.4 52.6 1.0
CB B:CYS384 3.2 49.2 1.0
CA B:CYS384 3.7 50.5 1.0
N B:CYS384 4.5 49.2 1.0
CE3 B:TRP324 4.6 50.2 1.0
C B:CYS384 4.8 50.3 1.0
CD2 B:TRP324 4.9 52.5 1.0
O B:CYS384 5.0 51.4 1.0

Reference:

S.L.Delker, F.Xue, H.Li, J.Jamal, R.B.Silverman, T.L.Poulos. Role of Zinc in Isoform-Selective Inhibitor Binding to Neuronal Nitric Oxide Synthase . Biochemistry V. 49 10803 2010.
ISSN: ISSN 0006-2960
PubMed: 21138269
DOI: 10.1021/BI1013479
Page generated: Wed Jul 10 11:48:00 2024

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