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Fluorine in PDB 3pnh: Structure of Bovine Endothelial 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 Bovine Endothelial 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 Bovine Endothelial 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 Bovine Endothelial 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: 3pnh was solved by S.L.Delker, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.46 / 1.93
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.939, 106.997, 156.860, 90.00, 90.00, 90.00
R / Rfree (%) 16.4 / 20.4

Other elements in 3pnh:

The structure of Structure of Bovine Endothelial 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:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Bovine Endothelial 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 3pnh). 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 Bovine Endothelial 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: 3pnh:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3pnh

Go back to Fluorine Binding Sites List in 3pnh
Fluorine binding site 1 out of 4 in the Structure of Bovine Endothelial 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 Bovine Endothelial 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:47.5
occ:1.00
 F5 A:8CX800 0.0 47.5 1.0
C4 A:8CX800 1.4 43.0 1.0
C3 A:8CX800 2.4 40.1 1.0
C11 A:8CX800 2.4 40.1 1.0
N2 A:8CX800 2.6 33.8 1.0
C12 A:8CX800 2.8 38.9 1.0
CG2 A:VAL338 3.4 21.9 1.0
C16 A:8CX800 3.6 38.1 1.0
C2 A:8CX800 3.7 30.6 1.0
CBA A:HEM500 3.7 25.3 1.0
CHA A:HEM500 3.8 19.3 1.0
CBD A:HEM500 4.0 26.6 1.0
C4D A:HEM500 4.0 20.0 1.0
C1A A:HEM500 4.1 20.3 1.0
C13 A:8CX800 4.1 35.9 1.0
O2A A:HEM500 4.2 29.3 1.0
C3D A:HEM500 4.5 18.9 1.0
CGA A:HEM500 4.5 24.4 1.0
C2A A:HEM500 4.5 19.3 1.0
ND A:HEM500 4.6 19.5 1.0
OE1 A:GLU363 4.7 24.3 0.5
NA A:HEM500 4.7 20.5 1.0
C15 A:8CX800 4.7 37.3 1.0
OE1 A:GLU363 4.8 18.9 0.5
CAA A:HEM500 4.8 21.8 1.0
CB A:VAL338 4.8 21.4 1.0
O2D A:HEM500 4.9 27.8 1.0
OE2 A:GLU363 4.9 15.4 0.5
C1 A:8CX800 4.9 31.8 1.0
CAD A:HEM500 4.9 23.1 1.0
C14 A:8CX800 4.9 36.0 1.0
F13 A:8CX800 4.9 35.9 1.0
CGD A:HEM500 5.0 27.6 1.0
O1 A:8CX800 5.0 29.0 1.0

Fluorine binding site 2 out of 4 in 3pnh

Go back to Fluorine Binding Sites List in 3pnh
Fluorine binding site 2 out of 4 in the Structure of Bovine Endothelial 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 Bovine Endothelial 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:35.9
occ:1.00
 F13 A:8CX800 0.0 35.9 1.0
C13 A:8CX800 1.4 35.9 1.0
C12 A:8CX800 2.4 38.9 1.0
C14 A:8CX800 2.4 36.0 1.0
N A:GLY357 3.3 20.7 1.0
C1C A:HEM500 3.4 18.7 1.0
CD1 A:PHE355 3.5 24.6 1.0
C A:SER356 3.6 21.2 1.0
CE1 A:PHE355 3.6 22.1 1.0
C11 A:8CX800 3.7 40.1 1.0
C15 A:8CX800 3.7 37.3 1.0
CHC A:HEM500 3.7 15.7 1.0
C2C A:HEM500 3.7 18.0 1.0
CA A:SER356 3.8 21.4 1.0
O A:PRO336 3.8 21.2 1.0
NC A:HEM500 3.8 19.6 1.0
CA A:GLY357 4.0 20.9 1.0
C4C A:HEM500 4.1 19.4 1.0
C3C A:HEM500 4.2 19.8 1.0
C16 A:8CX800 4.2 38.1 1.0
C4B A:HEM500 4.2 19.6 1.0
N A:SER356 4.3 21.7 1.0
CMC A:HEM500 4.3 17.9 1.0
O A:PHE355 4.3 20.7 1.0
O A:SER356 4.4 19.3 1.0
NB A:HEM500 4.5 20.2 1.0
FE A:HEM500 4.5 21.0 1.0
C A:PHE355 4.5 22.2 1.0
C A:PRO336 4.7 21.1 1.0
CG A:PHE355 4.8 20.7 1.0
C4 A:8CX800 4.9 43.0 1.0
F5 A:8CX800 4.9 47.5 1.0
CZ A:PHE355 5.0 20.9 1.0
CB A:PRO336 5.0 19.2 1.0
C A:GLY357 5.0 20.4 1.0

Fluorine binding site 3 out of 4 in 3pnh

Go back to Fluorine Binding Sites List in 3pnh
Fluorine binding site 3 out of 4 in the Structure of Bovine Endothelial 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 Bovine Endothelial 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:49.1
occ:1.00
 F5 B:8CX800 0.0 49.1 1.0
C4 B:8CX800 1.4 42.4 1.0
C3 B:8CX800 2.3 40.7 1.0
C11 B:8CX800 2.3 38.0 1.0
N2 B:8CX800 2.5 35.6 1.0
C12 B:8CX800 2.7 39.8 1.0
O B:HOH1314 2.8 43.1 1.0
CBA B:HEM500 3.4 22.4 1.0
C16 B:8CX800 3.5 36.5 1.0
C2 B:8CX800 3.6 33.2 1.0
CG2 B:VAL338 3.6 22.6 1.0
CHA B:HEM500 3.8 19.7 1.0
O2A B:HEM500 3.9 24.4 1.0
C1A B:HEM500 4.0 20.5 1.0
C13 B:8CX800 4.1 37.3 1.0
C4D B:HEM500 4.2 21.7 1.0
CGA B:HEM500 4.2 22.9 1.0
C2A B:HEM500 4.3 19.5 1.0
OE1 B:GLU363 4.3 22.8 0.5
CBD B:HEM500 4.3 23.6 1.0
OE1 B:GLU363 4.3 20.8 0.5
CAA B:HEM500 4.4 21.2 1.0
C15 B:8CX800 4.6 34.0 1.0
NA B:HEM500 4.6 21.1 1.0
OE2 B:GLU363 4.7 19.4 0.5
ND B:HEM500 4.7 21.7 1.0
C1 B:8CX800 4.7 34.3 1.0
C3D B:HEM500 4.8 21.8 1.0
C14 B:8CX800 4.8 35.0 1.0
F13 B:8CX800 4.9 39.6 1.0
O2D B:HEM500 4.9 27.9 1.0
O1 B:8CX800 5.0 30.7 1.0
CD B:GLU363 5.0 19.4 0.5
C3A B:HEM500 5.0 20.0 1.0

Fluorine binding site 4 out of 4 in 3pnh

Go back to Fluorine Binding Sites List in 3pnh
Fluorine binding site 4 out of 4 in the Structure of Bovine Endothelial 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 Bovine Endothelial 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:39.6
occ:1.00
 F13 B:8CX800 0.0 39.6 1.0
C13 B:8CX800 1.3 37.3 1.0
C12 B:8CX800 2.4 39.8 1.0
C14 B:8CX800 2.4 35.0 1.0
N B:GLY357 3.3 21.6 1.0
C11 B:8CX800 3.6 38.0 1.0
CD1 B:PHE355 3.6 22.0 1.0
C15 B:8CX800 3.6 34.0 1.0
O B:PRO336 3.6 22.8 1.0
C1C B:HEM500 3.7 21.7 1.0
CE1 B:PHE355 3.7 18.6 1.0
C B:SER356 3.7 21.1 1.0
CA B:SER356 3.8 21.2 1.0
CHC B:HEM500 3.9 21.3 1.0
C2C B:HEM500 4.0 18.9 1.0
NC B:HEM500 4.0 19.4 1.0
C16 B:8CX800 4.1 36.5 1.0
CA B:GLY357 4.1 20.8 1.0
O B:PHE355 4.2 21.5 1.0
N B:SER356 4.3 22.2 1.0
C4C B:HEM500 4.3 17.6 1.0
C3C B:HEM500 4.3 20.1 1.0
C4B B:HEM500 4.4 22.4 1.0
C B:PHE355 4.5 21.6 1.0
CMC B:HEM500 4.5 18.9 1.0
FE B:HEM500 4.6 21.3 1.0
C B:PRO336 4.6 22.2 1.0
O B:SER356 4.6 21.2 1.0
NB B:HEM500 4.6 22.4 1.0
CG B:PRO336 4.8 22.4 1.0
C4 B:8CX800 4.8 42.4 1.0
CG2 B:VAL338 4.9 22.6 1.0
CG B:PHE355 4.9 22.3 1.0
F5 B:8CX800 4.9 49.1 1.0
CB B:PRO336 5.0 22.5 1.0
C B:GLY357 5.0 22.3 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 21:46:07 2024

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