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Arsenic in PDB 3n5s: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine

Enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-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-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine, PDB code: 3n5s 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) 38.10 / 2.18
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.954, 106.802, 157.026, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 22

Other elements in 3n5s:

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-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-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine (pdb code 3n5s). 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-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine, PDB code: 3n5s:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 3n5s

Go back to Arsenic Binding Sites List in 3n5s
Arsenic binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-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-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As950

b:49.6
occ:1.00
 AS A:CAD950 0.0 49.6 1.0
C1 A:CAD950 2.0 49.0 1.0
C2 A:CAD950 2.0 50.4 1.0
SG A:CYS384 2.5 34.3 1.0
CB A:CYS384 3.1 33.0 1.0
CA A:CYS384 3.7 33.7 1.0
CE3 A:TRP324 4.2 31.7 1.0
CD2 A:TRP324 4.3 34.1 1.0
O A:HOH1096 4.3 38.2 1.0
CB A:TRP324 4.4 35.9 1.0
CG A:TRP324 4.4 35.0 1.0
CD1 A:LEU328 4.6 36.7 1.0
N A:CYS384 4.7 32.5 1.0
C A:CYS384 4.8 34.2 1.0
O A:CYS384 4.9 34.6 1.0
CZ3 A:TRP324 4.9 31.8 1.0
O A:HOH1069 5.0 15.9 1.0

Arsenic binding site 2 out of 2 in 3n5s

Go back to Arsenic Binding Sites List in 3n5s
Arsenic binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-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-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As950

b:52.5
occ:1.00
 AS B:CAD950 0.0 52.5 1.0
C1 B:CAD950 2.0 50.2 1.0
C2 B:CAD950 2.0 51.4 1.0
SG B:CYS384 2.4 46.6 1.0
CB B:CYS384 3.1 44.3 1.0
CA B:CYS384 3.6 45.1 1.0
O B:HOH1321 4.3 15.8 1.0
N B:CYS384 4.4 43.8 1.0
CE3 B:TRP324 4.7 45.2 1.0
C B:CYS384 4.7 44.7 1.0
CD2 B:TRP324 4.9 46.9 1.0
O B:CYS384 4.9 45.3 1.0
CD2 B:LEU328 5.0 46.9 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 11:48:03 2024

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