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Chlorine in PDB 3rql: Structure of the Neuronal 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 Neuronal 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 Neuronal 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 Neuronal 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: 3rql 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) 38.64 / 1.93
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.702, 110.779, 163.930, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 23.5

Other elements in 3rql:

The structure of Structure of the Neuronal 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
Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of the Neuronal 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 3rql). 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 Neuronal 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: 3rql:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3rql

Go back to Chlorine Binding Sites List in 3rql
Chlorine binding site 1 out of 2 in the Structure of the Neuronal 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 Neuronal 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:46.0
occ:1.00
 CL23 A:X2D800 0.0 46.0 1.0
C23 A:X2D800 1.8 38.5 1.0
C22 A:X2D800 2.7 36.0 1.0
C24 A:X2D800 2.8 35.0 1.0
N A:GLY586 3.6 30.7 1.0
CD1 A:PHE584 3.7 28.5 1.0
CE1 A:PHE584 3.7 26.6 1.0
C1C A:HEM750 3.8 31.2 1.0
CA A:SER585 3.8 28.0 1.0
O A:PRO565 3.9 32.8 1.0
C A:SER585 3.9 29.5 1.0
NC A:HEM750 4.0 30.3 1.0
C21 A:X2D800 4.0 34.9 1.0
CHC A:HEM750 4.0 33.1 1.0
C25 A:X2D800 4.1 34.9 1.0
O A:PHE584 4.2 27.7 1.0
C2C A:HEM750 4.2 29.4 1.0
N A:SER585 4.4 27.3 1.0
C4B A:HEM750 4.5 34.4 1.0
C4C A:HEM750 4.5 30.9 1.0
FE A:HEM750 4.5 32.7 1.0
CG2 A:VAL567 4.5 30.3 1.0
C A:PHE584 4.5 28.2 1.0
CA A:GLY586 4.5 31.2 1.0
C26 A:X2D800 4.5 36.5 1.0
C3C A:HEM750 4.6 31.4 1.0
NB A:HEM750 4.6 35.7 1.0
N A:VAL567 4.7 31.2 1.0
C A:PRO565 4.7 32.9 1.0
CMC A:HEM750 4.8 30.0 1.0
O A:SER585 4.8 27.2 1.0
CG A:PRO565 4.9 31.4 1.0
CG A:PHE584 4.9 28.8 1.0
CB A:VAL567 5.0 29.6 1.0
CB A:PRO565 5.0 31.8 1.0

Chlorine binding site 2 out of 2 in 3rql

Go back to Chlorine Binding Sites List in 3rql
Chlorine binding site 2 out of 2 in the Structure of the Neuronal 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 Neuronal 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:53.0
occ:1.00
 CL23 B:X2D800 0.0 53.0 1.0
C23 B:X2D800 1.8 44.6 1.0
C22 B:X2D800 2.7 45.4 1.0
C24 B:X2D800 2.8 45.1 1.0
N B:GLY586 3.4 31.8 1.0
C1C B:HEM750 3.6 30.9 1.0
CD1 B:PHE584 3.8 32.9 1.0
CE1 B:PHE584 3.8 34.9 1.0
C B:SER585 3.8 30.0 1.0
NC B:HEM750 3.9 30.2 1.0
CA B:SER585 3.9 28.8 1.0
CHC B:HEM750 3.9 31.7 1.0
O B:PRO565 4.0 28.9 1.0
C2C B:HEM750 4.0 27.4 1.0
C21 B:X2D800 4.0 44.0 1.0
C25 B:X2D800 4.1 44.4 1.0
C4C B:HEM750 4.3 26.8 1.0
CA B:GLY586 4.3 32.9 1.0
C4B B:HEM750 4.3 34.6 1.0
O B:PHE584 4.3 30.3 1.0
C3C B:HEM750 4.4 26.7 1.0
CG2 B:VAL567 4.4 28.3 1.0
N B:SER585 4.4 28.9 1.0
FE B:HEM750 4.5 32.1 1.0
C26 B:X2D800 4.5 47.3 1.0
NB B:HEM750 4.5 33.9 1.0
CMC B:HEM750 4.5 30.7 1.0
C B:PHE584 4.6 28.7 1.0
O B:SER585 4.7 29.1 1.0
C B:PRO565 4.8 29.8 1.0
N B:VAL567 4.9 29.1 1.0
CG B:PRO565 4.9 28.6 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 03:54:10 2024

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