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Fluorine in PDB 3png: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2-Fluoro-2-(3-Fluorophenyl)Ethyl)Amino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2-Fluoro-2-(3-Fluorophenyl)Ethyl)Amino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2-Fluoro-2-(3-Fluorophenyl)Ethyl)Amino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

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

Resolution Low / High (Å) 38.89 / 1.88
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.809, 110.750, 163.904, 90.00, 90.00, 90.00
R / Rfree (%) 19.3 / 23.5

Other elements in 3png:

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

Fluorine binding site 1 out of 4 in 3png

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

b:41.0
occ:1.00
 F5 A:8CX800 0.0 41.0 1.0
C4 A:8CX800 1.4 39.0 1.0
C11 A:8CX800 2.3 38.8 1.0
C3 A:8CX800 2.4 32.8 1.0
C12 A:8CX800 2.7 37.8 1.0
N2 A:8CX800 2.9 30.1 1.0
CHA A:HEM750 3.3 30.8 1.0
CBA A:HEM750 3.3 41.7 1.0
C1A A:HEM750 3.4 31.1 1.0
C16 A:8CX800 3.5 37.7 1.0
C4D A:HEM750 3.5 33.0 1.0
CG2 A:VAL567 3.6 32.1 1.0
C2A A:HEM750 4.0 33.7 1.0
C13 A:8CX800 4.0 37.3 1.0
ND A:HEM750 4.0 32.8 1.0
NA A:HEM750 4.1 33.8 1.0
CBD A:HEM750 4.1 35.2 1.0
O2A A:HEM750 4.1 42.5 1.0
C2 A:8CX800 4.1 21.5 1.0
C3D A:HEM750 4.2 31.7 1.0
CGA A:HEM750 4.3 41.4 1.0
CAA A:HEM750 4.3 38.4 1.0
FE A:HEM750 4.6 31.7 1.0
C15 A:8CX800 4.6 35.0 1.0
OE1 A:GLU592 4.6 39.5 0.5
C3A A:HEM750 4.6 34.3 1.0
C4A A:HEM750 4.7 32.9 1.0
CAD A:HEM750 4.7 34.4 1.0
C14 A:8CX800 4.8 36.1 1.0
C1D A:HEM750 4.8 31.5 1.0
F13 A:8CX800 4.8 37.8 1.0
OE1 A:GLU592 4.9 42.7 0.5
O2D A:HEM750 4.9 38.4 1.0
C2D A:HEM750 5.0 30.7 1.0

Fluorine binding site 2 out of 4 in 3png

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Fluorine binding site 2 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2-Fluoro-2-(3-Fluorophenyl)Ethyl)Amino) 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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2-Fluoro-2-(3-Fluorophenyl)Ethyl)Amino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:37.8
occ:1.00
 F13 A:8CX800 0.0 37.8 1.0
C13 A:8CX800 1.3 37.3 1.0
C12 A:8CX800 2.3 37.8 1.0
C14 A:8CX800 2.4 36.1 1.0
N A:GLY586 3.2 29.4 1.0
C11 A:8CX800 3.6 38.8 1.0
CA A:SER585 3.6 29.1 1.0
C A:SER585 3.6 28.5 1.0
CD1 A:PHE584 3.6 26.8 1.0
O A:PRO565 3.7 32.6 1.0
C15 A:8CX800 3.7 35.0 1.0
CE1 A:PHE584 3.8 25.4 1.0
C1C A:HEM750 3.8 31.9 1.0
CHC A:HEM750 4.0 31.4 1.0
O A:PHE584 4.0 28.0 1.0
C16 A:8CX800 4.1 37.7 1.0
NC A:HEM750 4.2 30.9 1.0
CA A:GLY586 4.2 30.8 1.0
C2C A:HEM750 4.2 33.0 1.0
N A:SER585 4.2 28.4 1.0
C A:PHE584 4.4 29.7 1.0
C A:PRO565 4.4 33.4 1.0
C4B A:HEM750 4.5 34.7 1.0
O A:SER585 4.5 28.5 1.0
C4C A:HEM750 4.6 31.2 1.0
CG2 A:VAL567 4.6 32.1 1.0
C3C A:HEM750 4.6 33.3 1.0
CMC A:HEM750 4.7 30.0 1.0
N A:VAL567 4.7 31.6 1.0
NB A:HEM750 4.7 35.4 1.0
C4 A:8CX800 4.8 39.0 1.0
FE A:HEM750 4.8 31.7 1.0
F5 A:8CX800 4.8 41.0 1.0
CG A:PRO565 4.8 34.4 1.0
CA A:ALA566 4.9 32.9 1.0
CB A:PRO565 4.9 33.4 1.0
CB A:SER585 4.9 29.5 1.0
CG A:PHE584 4.9 29.9 1.0
N A:ALA566 4.9 33.4 1.0
C A:GLY586 5.0 32.6 1.0

Fluorine binding site 3 out of 4 in 3png

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Fluorine binding site 3 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2-Fluoro-2-(3-Fluorophenyl)Ethyl)Amino) 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 3 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2-Fluoro-2-(3-Fluorophenyl)Ethyl)Amino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:34.8
occ:1.00
 F5 B:8CX800 0.0 34.8 1.0
C4 B:8CX800 1.4 34.6 1.0
C11 B:8CX800 2.4 32.5 1.0
C3 B:8CX800 2.4 28.4 1.0
C12 B:8CX800 2.7 33.6 1.0
N2 B:8CX800 2.8 27.7 1.0
CHA B:HEM750 3.5 29.5 1.0
CBA B:HEM750 3.5 42.9 1.0
C16 B:8CX800 3.6 30.3 1.0
C1A B:HEM750 3.6 32.0 1.0
CG2 B:VAL567 3.6 26.9 1.0
C4D B:HEM750 3.7 30.9 1.0
C13 B:8CX800 4.1 29.8 1.0
C2A B:HEM750 4.1 34.5 1.0
C2 B:8CX800 4.1 25.2 1.0
CBD B:HEM750 4.1 32.0 1.0
ND B:HEM750 4.1 29.7 1.0
NA B:HEM750 4.1 32.2 1.0
O2A B:HEM750 4.3 43.6 1.0
C3D B:HEM750 4.3 34.1 1.0
CGA B:HEM750 4.4 43.4 1.0
CAA B:HEM750 4.4 36.0 1.0
FE B:HEM750 4.6 30.4 1.0
C15 B:8CX800 4.7 27.5 1.0
C3A B:HEM750 4.7 33.6 1.0
C4A B:HEM750 4.7 32.1 1.0
C1D B:HEM750 4.8 26.8 1.0
F13 B:8CX800 4.8 30.0 1.0
CAD B:HEM750 4.8 35.1 1.0
OE1 B:GLU592 4.9 35.4 0.5
C14 B:8CX800 4.9 28.2 1.0
CB B:VAL567 4.9 27.4 1.0
OE1 B:GLU592 4.9 33.5 0.5
C2D B:HEM750 5.0 29.8 1.0

Fluorine binding site 4 out of 4 in 3png

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

b:30.0
occ:1.00
 F13 B:8CX800 0.0 30.0 1.0
C13 B:8CX800 1.3 29.8 1.0
C12 B:8CX800 2.3 33.6 1.0
C14 B:8CX800 2.4 28.2 1.0
N B:GLY586 3.2 27.9 1.0
CA B:SER585 3.5 27.2 1.0
C B:SER585 3.6 27.5 1.0
CD1 B:PHE584 3.6 30.2 1.0
C11 B:8CX800 3.6 32.5 1.0
O B:PRO565 3.6 31.1 1.0
C15 B:8CX800 3.7 27.5 1.0
C1C B:HEM750 3.7 28.1 1.0
CE1 B:PHE584 3.8 30.3 1.0
O B:PHE584 4.0 28.0 1.0
C2C B:HEM750 4.0 25.0 1.0
CHC B:HEM750 4.0 29.4 1.0
N B:SER585 4.1 25.5 1.0
NC B:HEM750 4.1 30.9 1.0
C16 B:8CX800 4.1 30.3 1.0
CA B:GLY586 4.2 30.7 1.0
C B:PHE584 4.3 26.0 1.0
O B:SER585 4.4 28.3 1.0
C3C B:HEM750 4.4 27.9 1.0
C B:PRO565 4.4 31.2 1.0
CMC B:HEM750 4.5 28.6 1.0
C4C B:HEM750 4.5 29.4 1.0
C4B B:HEM750 4.5 32.6 1.0
N B:VAL567 4.7 28.4 1.0
C4 B:8CX800 4.8 34.6 1.0
NB B:HEM750 4.8 32.9 1.0
CB B:SER585 4.8 26.7 1.0
F5 B:8CX800 4.8 34.8 1.0
FE B:HEM750 4.8 30.4 1.0
CG B:PHE584 4.8 27.3 1.0
CA B:ALA566 4.9 30.7 1.0
CB B:PRO565 5.0 30.1 1.0
CG2 B:VAL567 5.0 26.9 1.0

Reference:

F.Xue, J.M.Kraus, K.J.Labby, H.Ji, J.Mataka, G.Xia, H.Li, S.L.Delker, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Improved Synthesis of Chiral Pyrrolidine Inhibitors and Their Binding Properties to Neuronal Nitric Oxide Synthase. J.Med.Chem. V. 54 6399 2011.
ISSN: ISSN 0022-2623
PubMed: 21809851
DOI: 10.1021/JM200411J
Page generated: Wed Jul 31 21:46:01 2024

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