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Arsenic in PDB 3rqo: Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine

Enzymatic activity of Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine

All present enzymatic activity of Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine, PDB code: 3rqo was solved by H.Li, S.L.Delker, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.11 / 2.08
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.084, 106.643, 156.516, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 22.1

Other elements in 3rqo:

The structure of Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine also contains other interesting chemical elements:

Iron (Fe) 2 atoms
Chlorine (Cl) 2 atoms
Zinc (Zn) 1 atom

Arsenic Binding Sites:

The binding sites of Arsenic atom in the Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine (pdb code 3rqo). 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 the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine, PDB code: 3rqo:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 3rqo

Go back to Arsenic Binding Sites List in 3rqo
Arsenic binding site 1 out of 2 in the Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-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 the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As950

b:70.6
occ:1.00
AS A:CAD950 0.0 70.6 1.0
C1 A:CAD950 2.0 70.6 1.0
C2 A:CAD950 2.0 71.6 1.0
SG A:CYS384 2.6 45.8 1.0
CB A:CYS384 3.1 40.9 1.0
CA A:CYS384 3.8 41.5 1.0
CE3 A:TRP324 4.3 34.3 1.0
CD2 A:TRP324 4.4 36.5 1.0
CG A:TRP324 4.6 37.7 1.0
CB A:TRP324 4.6 40.4 1.0
N A:CYS384 4.7 39.7 1.0
C A:CYS384 4.8 41.0 1.0
O A:HOH1111 5.0 19.7 1.0
O A:CYS384 5.0 42.0 1.0
CZ3 A:TRP324 5.0 33.0 1.0
CD1 A:LEU328 5.0 41.2 1.0

Arsenic binding site 2 out of 2 in 3rqo

Go back to Arsenic Binding Sites List in 3rqo
Arsenic binding site 2 out of 2 in the Structure of the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-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 the Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl) Cyclopropylamino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As950

b:77.3
occ:1.00
AS B:CAD950 0.0 77.3 1.0
C1 B:CAD950 2.0 78.0 1.0
C2 B:CAD950 2.0 77.2 1.0
SG B:CYS384 2.3 51.8 1.0
CB B:CYS384 3.4 50.3 1.0
CA B:CYS384 3.9 50.4 1.0
CE3 B:TRP324 4.6 48.9 1.0
N B:CYS384 4.8 48.5 1.0
CD2 B:TRP324 4.8 50.5 1.0
CB B:TRP324 4.9 53.8 1.0
C B:CYS384 5.0 50.3 1.0
CG B:TRP324 5.0 53.3 1.0

Reference:

H.Li, F.Xue, J.M.Kraus, H.Ji, K.J.Labby, J.Mataka, S.L.Delker, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Cyclopropyl- and Methyl-Containing Inhibitors of Neuronal Nitric Oxide Synthase. Bioorg.Med.Chem. V. 21 1333 2013.
ISSN: ISSN 0968-0896
PubMed: 23352768
DOI: 10.1016/J.BMC.2012.12.019
Page generated: Tue Oct 27 16:51:39 2020

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