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Arsenic in PDB 3n68: Structure of Endothelial Nitric Oxide Synthase Heme Domain N368D/V106M Double Mutant 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 N368D/V106M Double Mutant 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 N368D/V106M Double Mutant 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 N368D/V106M Double Mutant Complexed with 4-(3-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Phenethyl)-6-Methylpyridin-2-Amine, PDB code: 3n68 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) 39.27 / 2.53
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.810, 106.578, 157.078, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 25.4

Other elements in 3n68:

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain N368D/V106M Double Mutant 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 N368D/V106M Double Mutant Complexed with 4-(3-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Phenethyl)-6-Methylpyridin-2-Amine (pdb code 3n68). 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 N368D/V106M Double Mutant Complexed with 4-(3-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Phenethyl)-6-Methylpyridin-2-Amine, PDB code: 3n68:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 3n68

Go back to Arsenic Binding Sites List in 3n68
Arsenic binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain N368D/V106M Double Mutant 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 N368D/V106M Double Mutant 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:61.0
occ:1.00
 AS A:CAD950 0.0 61.0 1.0
C1 A:CAD950 2.0 59.3 1.0
C2 A:CAD950 2.0 60.4 1.0
SG A:CYS384 2.5 40.4 1.0
CB A:CYS384 3.2 40.5 1.0
CA A:CYS384 3.8 40.8 1.0
CE3 A:TRP324 4.4 39.2 1.0
O A:HOH1043 4.5 21.1 1.0
CD2 A:TRP324 4.6 40.3 1.0
N A:CYS384 4.7 40.0 1.0
CG A:TRP324 4.8 42.7 1.0
CB A:TRP324 4.8 44.8 1.0
C A:CYS384 4.9 40.9 1.0
CD1 A:LEU328 4.9 37.8 1.0
O A:CYS384 5.0 41.7 1.0
CZ3 A:TRP324 5.0 35.9 1.0

Arsenic binding site 2 out of 2 in 3n68

Go back to Arsenic Binding Sites List in 3n68
Arsenic binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain N368D/V106M Double Mutant 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 N368D/V106M Double Mutant 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:75.8
occ:1.00
 AS B:CAD950 0.0 75.8 1.0
SG B:CYS384 1.9 60.4 1.0
C1 B:CAD950 2.0 76.9 1.0
C2 B:CAD950 2.0 77.3 1.0
CB B:CYS384 3.4 48.9 1.0
CA B:CYS384 3.9 50.3 1.0
CE3 B:TRP324 4.6 52.6 1.0
N B:CYS384 4.7 48.3 1.0
CD2 B:TRP324 4.9 53.9 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 11:48:56 2024

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