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Arsenic in PDB 3n5t: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine)

Enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine)

All present enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine):
1.14.13.39;

Protein crystallography data

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine), PDB code: 3n5t 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) 42.82 / 2.52
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.120, 106.744, 157.382, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 24.8

Other elements in 3n5t:

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- 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 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine) (pdb code 3n5t). 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 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine), PDB code: 3n5t:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 3n5t

Go back to Arsenic Binding Sites List in 3n5t
Arsenic binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(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 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As950

b:68.0
occ:1.00
 AS A:CAD950 0.0 68.0 1.0
C2 A:CAD950 2.0 69.1 1.0
C1 A:CAD950 2.0 67.6 1.0
SG A:CYS384 2.4 46.9 1.0
CB A:CYS384 3.3 44.2 1.0
CA A:CYS384 3.8 44.8 1.0
CE3 A:TRP324 4.4 41.9 1.0
CD2 A:TRP324 4.6 44.8 1.0
N A:CYS384 4.7 42.9 1.0
CB A:TRP324 4.7 47.6 1.0
CG A:TRP324 4.7 47.0 1.0
CD1 A:LEU328 4.8 42.4 1.0
C A:CYS384 4.9 45.4 1.0

Arsenic binding site 2 out of 2 in 3n5t

Go back to Arsenic Binding Sites List in 3n5t
Arsenic binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(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 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As950

b:62.7
occ:1.00
 AS B:CAD950 0.0 62.7 1.0
C1 B:CAD950 2.0 61.2 1.0
C2 B:CAD950 2.0 62.3 1.0
SG B:CYS384 2.6 61.8 1.0
CB B:CYS384 3.2 58.2 1.0
CA B:CYS384 3.6 59.3 1.0
N B:CYS384 4.5 57.5 1.0
CE3 B:TRP324 4.6 55.4 1.0
C B:CYS384 4.8 58.7 1.0
CD2 B:TRP324 4.8 58.4 1.0
CB B:TRP324 5.0 62.9 1.0
O B:CYS384 5.0 61.2 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: Tue Oct 27 16:50:45 2020

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