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Arsenic in PDB 4imx: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3,5-Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Benzonitrile

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3,5-Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Benzonitrile, PDB code: 4imx was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.26 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.057, 106.604, 156.464, 90.00, 90.00, 90.00
R / Rfree (%) 17.6 / 22.2

Other elements in 4imx:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3,5-Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Benzonitrile 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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3,5-Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Benzonitrile (pdb code 4imx). 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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3,5-Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Benzonitrile, PDB code: 4imx:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4imx

Go back to Arsenic Binding Sites List in 4imx
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3,5-Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Benzonitrile


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3,5-Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As507

b:85.1
occ:1.00
AS A:CAD507 0.0 85.1 1.0
C2 A:CAD507 2.0 84.8 1.0
C1 A:CAD507 2.0 84.8 1.0
SG A:CYS384 2.6 44.9 1.0
CB A:CYS384 3.3 41.3 1.0
CA A:CYS384 3.9 42.1 1.0
CE3 A:TRP324 4.5 35.9 1.0
CD2 A:TRP324 4.7 38.2 1.0
CB A:TRP324 4.7 43.0 1.0
CG A:TRP324 4.8 40.5 1.0
N A:CYS384 4.8 41.1 1.0
C A:CYS384 5.0 41.9 1.0
CD1 A:LEU328 5.0 41.0 1.0

Arsenic binding site 2 out of 2 in 4imx

Go back to Arsenic Binding Sites List in 4imx
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3,5-Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Benzonitrile


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3,5-Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As507

b:71.0
occ:1.00
AS B:CAD507 0.0 71.0 1.0
C1 B:CAD507 2.0 71.3 1.0
C2 B:CAD507 2.0 70.1 1.0
SG B:CYS384 2.6 55.6 1.0
CB B:CYS384 3.3 53.9 1.0
CA B:CYS384 3.8 55.5 1.0
CE3 B:TRP324 4.5 56.5 1.0
CB B:TRP324 4.5 61.4 1.0
CD2 B:TRP324 4.6 57.5 1.0
CG B:TRP324 4.6 60.0 1.0
N B:CYS384 4.7 54.8 1.0
C B:CYS384 4.9 55.3 1.0
O B:CYS384 4.9 56.2 1.0

Reference:

H.Huang, H.Li, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Structure-Guided Design of Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem. V. 56 3024 2013.
ISSN: ISSN 0022-2623
PubMed: 23451760
DOI: 10.1021/JM4000984
Page generated: Sat Dec 12 01:43:43 2020

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