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Fluorine in PDB 3rqj: Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R)-2-(3-Fluorophenyl)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)-2-(3-Fluorophenyl)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)-2-(3-Fluorophenyl)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)-2-(3-Fluorophenyl)Cyclopropylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3rqj 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) 38.11 / 1.84
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.835, 110.739, 164.301, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 22.1

Other elements in 3rqj:

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

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R)-2-(3-Fluorophenyl)Cyclopropylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine (pdb code 3rqj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R)-2-(3-Fluorophenyl)Cyclopropylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3rqj:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3rqj

Go back to Fluorine Binding Sites List in 3rqj
Fluorine 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)-2-(3-Fluorophenyl)Cyclopropylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R)-2-(3-Fluorophenyl)Cyclopropylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:44.8
occ:1.00
 F23 A:Y2B800 0.0 44.8 1.0
C23 A:Y2B800 1.4 36.9 1.0
C22 A:Y2B800 2.3 37.1 1.0
C24 A:Y2B800 2.4 35.4 1.0
C21 A:Y2B800 3.6 37.3 1.0
N A:GLY586 3.7 31.1 1.0
C25 A:Y2B800 3.7 33.0 1.0
C1C A:HEM750 3.7 30.9 1.0
CE1 A:PHE584 3.8 31.8 1.0
CD1 A:PHE584 3.8 32.7 1.0
O A:PRO565 3.9 31.8 1.0
NC A:HEM750 3.9 30.8 1.0
CHC A:HEM750 4.0 32.5 1.0
C A:SER585 4.1 30.3 1.0
CA A:SER585 4.1 29.1 1.0
C26 A:Y2B800 4.1 36.1 1.0
C2C A:HEM750 4.2 31.3 1.0
O A:PHE584 4.3 29.6 1.0
C4B A:HEM750 4.3 34.4 1.0
C4C A:HEM750 4.4 31.0 1.0
FE A:HEM750 4.4 32.6 1.0
CA A:GLY586 4.4 32.5 1.0
CG2 A:VAL567 4.5 32.2 1.0
NB A:HEM750 4.5 35.5 1.0
C3C A:HEM750 4.5 30.3 1.0
N A:SER585 4.6 28.8 1.0
C A:PRO565 4.6 33.3 1.0
C A:PHE584 4.7 29.1 1.0
CG A:PRO565 4.8 32.1 1.0
N A:VAL567 4.8 33.1 1.0
CMC A:HEM750 4.8 32.9 1.0
C14 A:Y2B800 4.8 40.4 1.0
C15 A:Y2B800 4.9 40.9 1.0
O A:SER585 4.9 28.4 1.0
CB A:PRO565 4.9 32.5 1.0

Fluorine binding site 2 out of 2 in 3rqj

Go back to Fluorine Binding Sites List in 3rqj
Fluorine 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)-2-(3-Fluorophenyl)Cyclopropylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((1S,2R)-2-(3-Fluorophenyl)Cyclopropylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:47.2
occ:1.00
 F23 B:Y2B800 0.0 47.2 1.0
C23 B:Y2B800 1.4 39.3 1.0
C22 B:Y2B800 2.4 41.9 1.0
C24 B:Y2B800 2.4 38.1 1.0
N B:GLY586 3.5 30.1 1.0
C1C B:HEM750 3.7 25.0 1.0
C21 B:Y2B800 3.7 39.7 1.0
C25 B:Y2B800 3.7 37.9 1.0
CD1 B:PHE584 3.8 29.6 1.0
CE1 B:PHE584 3.8 33.0 1.0
O B:PRO565 3.9 31.6 1.0
NC B:HEM750 3.9 27.9 1.0
CHC B:HEM750 3.9 29.1 1.0
C B:SER585 3.9 28.6 1.0
C2C B:HEM750 4.0 24.9 1.0
CA B:SER585 4.0 28.2 1.0
C26 B:Y2B800 4.1 39.9 1.0
O B:PHE584 4.3 28.9 1.0
C4C B:HEM750 4.3 26.2 1.0
C4B B:HEM750 4.3 32.2 1.0
CA B:GLY586 4.3 31.6 1.0
C3C B:HEM750 4.4 26.6 1.0
FE B:HEM750 4.5 31.3 1.0
NB B:HEM750 4.5 31.0 1.0
N B:SER585 4.5 27.0 1.0
CG2 B:VAL567 4.6 29.5 1.0
CMC B:HEM750 4.6 29.5 1.0
C B:PRO565 4.6 30.8 1.0
C B:PHE584 4.7 27.7 1.0
O B:SER585 4.7 29.7 1.0
N B:VAL567 4.8 29.9 1.0
CB B:PRO565 4.9 29.7 1.0
C14 B:Y2B800 4.9 42.9 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: Wed Jul 31 22:21:47 2024

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