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Fluorine in PDB 3nny: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine, PDB code: 3nny 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) 38.22 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.310, 111.930, 164.570, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 22.3

Other elements in 3nny:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-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 Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine (pdb code 3nny). 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 Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine, PDB code: 3nny:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3nny

Go back to Fluorine Binding Sites List in 3nny
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-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 Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:51.5
occ:1.00
 F13 A:59R800 0.0 51.5 1.0
C13 A:59R800 1.3 50.1 1.0
C12 A:59R800 2.3 49.9 1.0
C14 A:59R800 2.4 49.3 1.0
N A:GLY586 3.2 34.0 1.0
CA A:SER585 3.5 32.5 1.0
C A:SER585 3.5 33.5 1.0
C11 A:59R800 3.6 50.8 1.0
C15 A:59R800 3.7 48.9 1.0
O A:PRO565 3.7 34.3 1.0
CD1 A:PHE584 3.7 32.6 1.0
C1C A:HEM750 3.8 35.5 1.0
CE1 A:PHE584 3.9 33.4 1.0
N A:SER585 4.0 31.8 1.0
O A:PHE584 4.0 32.6 1.0
CHC A:HEM750 4.0 36.6 1.0
C2C A:HEM750 4.1 35.9 1.0
C16 A:59R800 4.1 50.3 1.0
CA A:GLY586 4.1 35.4 1.0
NC A:HEM750 4.2 35.2 1.0
C A:PHE584 4.3 32.5 1.0
O A:SER585 4.4 32.5 1.0
C A:PRO565 4.4 34.9 1.0
C4B A:HEM750 4.5 37.1 1.0
C3C A:HEM750 4.5 34.5 1.0
CMC A:HEM750 4.5 33.2 1.0
C4C A:HEM750 4.6 34.0 1.0
CB A:SER585 4.7 33.8 1.0
N A:VAL567 4.8 34.9 1.0
CG A:PRO565 4.8 34.3 1.0
NB A:HEM750 4.8 34.9 1.0
CG2 A:VAL567 4.8 32.9 1.0
C4 A:59R800 4.8 48.4 1.0
FE A:HEM750 4.9 34.2 1.0
CB A:PRO565 4.9 34.6 1.0
CA A:ALA566 4.9 34.7 1.0
CG A:PHE584 4.9 33.3 1.0
N A:ALA566 4.9 34.8 1.0
C A:GLY586 5.0 37.2 1.0

Fluorine binding site 2 out of 2 in 3nny

Go back to Fluorine Binding Sites List in 3nny
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-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 Rat Neuronal Nitric Oxide Synthase Heme Domain Complexed with 6-(((3R,4R)-4-(2-(3-Fluorophenethylamino)Ethoxy)Pyrrolidin-3- Yl)Methyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:50.7
occ:1.00
 F13 B:59R800 0.0 50.7 1.0
C13 B:59R800 1.3 45.9 1.0
C12 B:59R800 2.3 46.0 1.0
C14 B:59R800 2.4 43.8 1.0
N B:GLY586 3.1 32.1 1.0
C B:SER585 3.5 31.7 1.0
C1C B:HEM750 3.6 35.4 1.0
CA B:SER585 3.6 31.7 1.0
C11 B:59R800 3.6 44.8 1.0
C15 B:59R800 3.6 42.3 1.0
CD1 B:PHE584 3.7 32.4 1.0
CHC B:HEM750 3.8 36.6 1.0
C2C B:HEM750 3.8 36.1 1.0
CE1 B:PHE584 3.9 33.7 1.0
O B:PRO565 3.9 31.5 1.0
CA B:GLY586 3.9 33.2 1.0
NC B:HEM750 4.0 34.8 1.0
C16 B:59R800 4.1 43.2 1.0
N B:SER585 4.2 30.8 1.0
O B:PHE584 4.2 31.4 1.0
O B:SER585 4.3 32.0 1.0
CMC B:HEM750 4.3 35.1 1.0
C3C B:HEM750 4.3 33.1 1.0
C4B B:HEM750 4.3 37.2 1.0
C4C B:HEM750 4.4 34.3 1.0
C B:PHE584 4.4 30.8 1.0
NB B:HEM750 4.6 35.5 1.0
C B:PRO565 4.7 33.8 1.0
FE B:HEM750 4.7 33.7 1.0
C B:GLY586 4.8 33.9 1.0
C4 B:59R800 4.9 42.5 1.0
CB B:SER585 4.9 32.2 1.0
CG B:PHE584 4.9 33.4 1.0
CG B:PRO565 5.0 34.1 1.0

Reference:

F.Xue, H.Li, J.Fang, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Peripheral But Crucial: A Hydrophobic Pocket (Tyr(706), Leu(337), and Met(336)) For Potent and Selective Inhibition of Neuronal Nitric Oxide Synthase. Bioorg.Med.Chem.Lett. V. 20 6258 2010.
ISSN: ISSN 0960-894X
PubMed: 20833542
DOI: 10.1016/J.BMCL.2010.08.096
Page generated: Wed Jul 31 21:01:49 2024

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