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Chlorine 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:

Arsenic (As) 2 atoms
Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3rqo

Go back to Chlorine Binding Sites List in 3rqo
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl800

b:47.5
occ:1.00
 CL23 A:X2D800 0.0 47.5 1.0
C23 A:X2D800 1.8 42.9 1.0
C22 A:X2D800 2.7 41.6 1.0
C24 A:X2D800 2.8 40.3 1.0
CE1 A:PHE355 3.5 28.2 1.0
CD1 A:PHE355 3.5 29.2 1.0
C1C A:HEM500 3.6 26.2 1.0
N A:GLY357 3.6 29.6 1.0
NC A:HEM500 3.8 26.9 1.0
C2C A:HEM500 3.9 26.2 1.0
O A:PRO336 3.9 30.6 1.0
CHC A:HEM500 3.9 26.4 1.0
C A:SER356 4.0 29.1 1.0
CA A:SER356 4.0 28.6 1.0
C21 A:X2D800 4.1 39.0 1.0
C4C A:HEM500 4.1 27.8 1.0
C25 A:X2D800 4.1 38.6 1.0
C3C A:HEM500 4.2 24.8 1.0
O A:PHE355 4.2 30.3 1.0
FE A:HEM500 4.3 30.1 1.0
CA A:GLY357 4.3 28.6 1.0
C4B A:HEM500 4.4 28.9 1.0
N A:SER356 4.4 29.7 1.0
NB A:HEM500 4.5 27.7 1.0
CG2 A:VAL338 4.5 30.4 1.0
C A:PHE355 4.6 29.6 1.0
C26 A:X2D800 4.6 39.8 1.0
CMC A:HEM500 4.6 25.5 1.0
O A:SER356 4.8 28.4 1.0
CZ A:PHE355 4.8 26.9 1.0
C A:PRO336 4.8 31.8 1.0
CG A:PHE355 4.8 30.1 1.0
ND A:HEM500 4.8 28.2 1.0
CHD A:HEM500 4.9 29.1 1.0
N A:VAL338 4.9 31.5 1.0

Chlorine binding site 2 out of 2 in 3rqo

Go back to Chlorine Binding Sites List in 3rqo
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl800

b:53.3
occ:1.00
 CL23 B:X2D800 0.0 53.3 1.0
C23 B:X2D800 1.8 49.5 1.0
C24 B:X2D800 2.7 47.5 1.0
C22 B:X2D800 2.8 47.2 1.0
C1C B:HEM500 3.4 29.1 1.0
N B:GLY357 3.6 34.1 1.0
NC B:HEM500 3.6 30.0 1.0
CE1 B:PHE355 3.6 32.2 1.0
CD1 B:PHE355 3.6 30.4 1.0
CHC B:HEM500 3.7 30.3 1.0
C2C B:HEM500 3.8 30.7 1.0
C4C B:HEM500 4.0 29.6 1.0
C25 B:X2D800 4.0 45.9 1.0
C21 B:X2D800 4.0 44.3 1.0
FE B:HEM500 4.1 31.4 1.0
CA B:SER356 4.1 34.3 1.0
C B:SER356 4.1 34.5 1.0
C4B B:HEM500 4.1 29.7 1.0
O B:PRO336 4.2 33.9 1.0
C3C B:HEM500 4.2 31.1 1.0
NB B:HEM500 4.2 28.6 1.0
CA B:GLY357 4.4 33.0 1.0
O B:PHE355 4.5 31.8 1.0
C26 B:X2D800 4.5 45.6 1.0
N B:SER356 4.6 32.8 1.0
CMC B:HEM500 4.6 27.6 1.0
ND B:HEM500 4.7 30.5 1.0
C B:PHE355 4.7 31.5 1.0
CG2 B:VAL338 4.8 29.3 1.0
CHD B:HEM500 4.9 29.4 1.0
CZ B:PHE355 4.9 28.2 1.0
CG B:PHE355 5.0 31.4 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: Sun Jul 21 03:54:12 2024

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