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Fluorine in PDB 3pne: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chlorophenyl)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-((2,2-Difluoro-2-(3-Chlorophenyl)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-((2,2-Difluoro-2-(3-Chlorophenyl)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-((2,2-Difluoro-2-(3-Chlorophenyl)Ethyl)Amino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3pne 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) 37.90 / 1.97
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.915, 110.872, 164.117, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 21.9

Other elements in 3pne:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chlorophenyl)Ethyl)Amino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Iron (Fe) 2 atoms
Chlorine (Cl) 4 atoms

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-((2,2-Difluoro-2-(3-Chlorophenyl)Ethyl)Amino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine (pdb code 3pne). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 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-((2,2-Difluoro-2-(3-Chlorophenyl)Ethyl)Amino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3pne:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 3pne

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Fluorine binding site 1 out of 8 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chlorophenyl)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-((2,2-Difluoro-2-(3-Chlorophenyl)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:26.5
occ:0.60
 F15 A:8AX800 0.0 26.5 0.6
C14 A:8AX800 1.3 27.9 0.6
C13 A:8AX800 2.0 35.7 0.4
F16 A:8AX800 2.1 27.8 0.6
C21 A:8AX800 2.3 26.2 0.6
C13 A:8AX800 2.3 24.1 0.6
C22 A:8AX800 2.7 24.7 0.6
N12 A:8AX800 2.9 28.6 0.6
N12 A:8AX800 2.9 35.8 0.4
C11 A:8AX800 3.0 36.2 0.4
C11 A:8AX800 3.0 30.0 0.6
C14 A:8AX800 3.2 36.5 0.4
CG2 A:VAL567 3.2 31.2 1.0
C21 A:8AX800 3.4 36.3 0.4
C22 A:8AX800 3.5 35.3 0.4
C26 A:8AX800 3.6 24.8 0.6
CB A:PRO565 3.8 34.3 1.0
OE1 A:GLN478 3.8 44.0 1.0
CD A:GLN478 3.8 43.1 1.0
F16 A:8AX800 3.9 35.7 0.4
C23 A:8AX800 4.0 25.4 0.6
F15 A:8AX800 4.1 39.8 0.4
N A:ALA566 4.1 34.9 1.0
C26 A:8AX800 4.1 35.6 0.4
C A:PRO565 4.2 34.5 1.0
NE2 A:GLN478 4.2 42.9 1.0
CG A:GLN478 4.2 41.4 1.0
CA A:PRO565 4.3 35.8 1.0
OE2 A:GLU592 4.3 41.2 0.5
C23 A:8AX800 4.4 36.1 0.4
C10 A:8AX800 4.4 32.0 0.6
N A:VAL567 4.4 35.0 1.0
C10 A:8AX800 4.5 35.0 0.4
O A:HOH128 4.5 27.1 0.4
CB A:VAL567 4.6 34.8 1.0
C A:ALA566 4.6 36.4 1.0
OE1 A:GLU592 4.7 39.4 0.5
CA A:VAL567 4.8 34.8 1.0
C25 A:8AX800 4.8 22.9 0.6
O A:PRO565 4.8 34.4 1.0
CD A:GLU592 4.8 39.1 0.5
CA A:ALA566 4.9 34.7 1.0
C25 A:8AX800 4.9 34.9 0.4
C24 A:8AX800 4.9 25.2 0.6
OE1 A:GLU592 4.9 35.6 0.5

Fluorine binding site 2 out of 8 in 3pne

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Fluorine binding site 2 out of 8 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chlorophenyl)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-((2,2-Difluoro-2-(3-Chlorophenyl)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:39.8
occ:0.40
 F15 A:8AX800 0.0 39.8 0.4
C14 A:8AX800 1.3 36.5 0.4
C13 A:8AX800 2.0 24.1 0.6
F16 A:8AX800 2.2 35.7 0.4
C21 A:8AX800 2.3 36.3 0.4
C13 A:8AX800 2.3 35.7 0.4
CBA A:HEM750 2.4 42.4 1.0
OE1 A:GLU592 2.4 35.6 0.5
C26 A:8AX800 2.6 35.6 0.4
N12 A:8AX800 2.7 35.8 0.4
OE1 A:GLU592 2.7 39.4 0.5
C14 A:8AX800 2.9 27.9 0.6
C21 A:8AX800 2.9 26.2 0.6
C26 A:8AX800 3.0 24.8 0.6
N12 A:8AX800 3.0 28.6 0.6
CGA A:HEM750 3.0 44.0 1.0
O2A A:HEM750 3.2 45.1 1.0
C2A A:HEM750 3.2 38.3 1.0
CAA A:HEM750 3.4 40.8 1.0
CD A:GLU592 3.5 39.1 0.5
F16 A:8AX800 3.5 27.8 0.6
C22 A:8AX800 3.5 35.3 0.4
C3A A:HEM750 3.6 36.2 1.0
CD A:GLU592 3.6 34.2 0.5
OE2 A:GLU592 3.6 41.2 0.5
C1A A:HEM750 3.6 36.3 1.0
O A:HOH128 3.7 27.1 0.4
C22 A:8AX800 3.8 24.7 0.6
C25 A:8AX800 3.9 22.9 0.6
C25 A:8AX800 4.0 34.9 0.4
O1A A:HEM750 4.0 46.7 1.0
C11 A:8AX800 4.0 36.2 0.4
F15 A:8AX800 4.1 26.5 0.6
C4A A:HEM750 4.1 35.4 1.0
CHA A:HEM750 4.1 35.9 1.0
CMA A:HEM750 4.2 32.7 1.0
NA A:HEM750 4.2 36.8 1.0
OE2 A:GLU592 4.2 29.2 0.5
C11 A:8AX800 4.3 30.0 0.6
C23 A:8AX800 4.5 25.4 0.6
C24 A:8AX800 4.6 25.2 0.6
CG A:GLU592 4.6 34.4 0.5
C23 A:8AX800 4.6 36.1 0.4
C24 A:8AX800 4.8 35.6 0.4
C10 A:8AX800 4.9 35.0 0.4
CG A:GLU592 4.9 39.1 0.5
C4D A:HEM750 5.0 36.3 1.0

Fluorine binding site 3 out of 8 in 3pne

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Fluorine binding site 3 out of 8 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chlorophenyl)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-((2,2-Difluoro-2-(3-Chlorophenyl)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:27.8
occ:0.60
 F16 A:8AX800 0.0 27.8 0.6
C14 A:8AX800 1.3 27.9 0.6
F15 A:8AX800 2.1 26.5 0.6
C13 A:8AX800 2.3 35.7 0.4
C21 A:8AX800 2.3 26.2 0.6
C13 A:8AX800 2.4 24.1 0.6
OE2 A:GLU592 2.7 41.2 0.5
N12 A:8AX800 2.8 28.6 0.6
OE1 A:GLU592 2.9 39.4 0.5
C26 A:8AX800 2.9 24.8 0.6
N12 A:8AX800 2.9 35.8 0.4
CD A:GLU592 2.9 39.1 0.5
C11 A:8AX800 3.1 36.2 0.4
C14 A:8AX800 3.3 36.5 0.4
OE1 A:GLU592 3.3 35.6 0.5
CE2 A:TYR588 3.3 38.5 1.0
C22 A:8AX800 3.5 24.7 0.6
F15 A:8AX800 3.5 39.8 0.4
C21 A:8AX800 3.5 36.3 0.4
CB A:PRO565 3.6 34.3 1.0
C26 A:8AX800 3.7 35.6 0.4
C11 A:8AX800 3.7 30.0 0.6
O A:HOH10 3.7 20.7 1.0
OH A:TYR588 3.9 40.0 1.0
CZ A:TYR588 3.9 40.5 1.0
CG A:GLU592 4.1 39.1 0.5
CD2 A:TYR588 4.1 35.0 1.0
CD A:GLU592 4.2 34.2 0.5
C10 A:8AX800 4.2 35.0 0.4
C25 A:8AX800 4.3 22.9 0.6
OE1 A:GLN478 4.3 44.0 1.0
C22 A:8AX800 4.4 35.3 0.4
F16 A:8AX800 4.5 35.7 0.4
NE2 A:GLN478 4.5 42.9 1.0
CD A:GLN478 4.5 43.1 1.0
C25 A:8AX800 4.5 34.9 0.4
CA A:PRO565 4.6 35.8 1.0
C23 A:8AX800 4.7 25.4 0.6
C10 A:8AX800 4.7 32.0 0.6
OE2 A:GLU592 4.7 29.2 0.5
CG A:PRO565 4.8 35.2 1.0
C24 A:8AX800 5.0 25.2 0.6

Fluorine binding site 4 out of 8 in 3pne

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Fluorine binding site 4 out of 8 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chlorophenyl)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-((2,2-Difluoro-2-(3-Chlorophenyl)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:35.7
occ:0.40
 F16 A:8AX800 0.0 35.7 0.4
C14 A:8AX800 1.3 36.5 0.4
F15 A:8AX800 2.2 39.8 0.4
C21 A:8AX800 2.3 36.3 0.4
C13 A:8AX800 2.3 24.1 0.6
C13 A:8AX800 2.3 35.7 0.4
O A:HOH128 2.6 27.1 0.4
C22 A:8AX800 2.7 35.3 0.4
N12 A:8AX800 2.9 35.8 0.4
CBA A:HEM750 3.2 42.4 1.0
CHA A:HEM750 3.3 35.9 1.0
C21 A:8AX800 3.3 26.2 0.6
C14 A:8AX800 3.3 27.9 0.6
N12 A:8AX800 3.4 28.6 0.6
C22 A:8AX800 3.4 24.7 0.6
C1A A:HEM750 3.4 36.3 1.0
C26 A:8AX800 3.5 35.6 0.4
C4D A:HEM750 3.6 36.3 1.0
CG2 A:VAL567 3.8 31.2 1.0
C2A A:HEM750 3.9 38.3 1.0
F15 A:8AX800 3.9 26.5 0.6
CBD A:HEM750 3.9 37.8 1.0
C26 A:8AX800 4.0 24.8 0.6
O2A A:HEM750 4.0 45.1 1.0
C23 A:8AX800 4.0 36.1 0.4
C11 A:8AX800 4.1 30.0 0.6
NA A:HEM750 4.1 36.8 1.0
C23 A:8AX800 4.1 25.4 0.6
CGA A:HEM750 4.2 44.0 1.0
ND A:HEM750 4.2 36.0 1.0
C3D A:HEM750 4.2 36.3 1.0
CAA A:HEM750 4.2 40.8 1.0
C11 A:8AX800 4.2 36.2 0.4
F16 A:8AX800 4.5 27.8 0.6
OE1 A:GLU592 4.5 35.6 0.5
C3A A:HEM750 4.6 36.2 1.0
C25 A:8AX800 4.6 34.9 0.4
CAD A:HEM750 4.6 36.0 1.0
FE A:HEM750 4.6 35.0 1.0
C4A A:HEM750 4.6 35.4 1.0
C25 A:8AX800 4.7 22.9 0.6
C24 A:8AX800 4.7 25.2 0.6
OE1 A:GLU592 4.8 39.4 0.5
C24 A:8AX800 4.8 35.6 0.4
O2D A:HEM750 4.8 43.1 1.0
C1D A:HEM750 4.9 34.9 1.0
CGD A:HEM750 4.9 40.7 1.0

Fluorine binding site 5 out of 8 in 3pne

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Fluorine binding site 5 out of 8 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chlorophenyl)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 5 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chlorophenyl)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:37.1
occ:0.60
 F15 B:8AX800 0.0 37.1 0.6
C14 B:8AX800 1.3 34.4 0.6
F16 B:8AX800 2.1 34.0 0.6
C13 B:8AX800 2.3 28.6 0.4
C21 B:8AX800 2.3 33.5 0.6
C13 B:8AX800 2.3 32.6 0.6
C22 B:8AX800 2.7 32.4 0.6
N12 B:8AX800 3.0 31.1 0.6
C11 B:8AX800 3.1 30.7 0.4
C11 B:8AX800 3.1 31.9 0.6
N12 B:8AX800 3.1 29.7 0.4
CG2 B:VAL567 3.3 30.3 1.0
C14 B:8AX800 3.4 28.5 0.4
C21 B:8AX800 3.4 27.4 0.4
OE1 B:GLN478 3.5 40.7 1.0
C26 B:8AX800 3.6 32.5 0.6
C22 B:8AX800 3.7 28.3 0.4
CD B:GLN478 3.7 40.2 1.0
CB B:PRO565 3.8 30.9 1.0
C26 B:8AX800 4.0 25.7 0.4
F16 B:8AX800 4.0 28.6 0.4
C23 B:8AX800 4.1 32.6 0.6
N B:ALA566 4.1 30.8 1.0
CG B:GLN478 4.1 36.0 1.0
C B:PRO565 4.2 32.0 1.0
CA B:PRO565 4.2 31.7 1.0
NE2 B:GLN478 4.4 39.3 1.0
OE2 B:GLU592 4.4 34.7 0.5
C23 B:8AX800 4.4 27.5 0.4
O B:HOH201 4.4 17.1 0.4
N B:VAL567 4.4 29.6 1.0
C10 B:8AX800 4.4 30.1 0.4
F15 B:8AX800 4.4 30.4 0.4
C10 B:8AX800 4.6 29.9 0.6
CB B:VAL567 4.6 29.8 1.0
C B:ALA566 4.7 30.9 1.0
C25 B:8AX800 4.7 25.5 0.4
C25 B:8AX800 4.7 30.9 0.6
CA B:VAL567 4.7 29.8 1.0
OE1 B:GLU592 4.8 36.1 0.5
O B:PRO565 4.8 30.6 1.0
CA B:ALA566 4.9 30.6 1.0
C24 B:8AX800 4.9 26.6 0.4
OE1 B:GLU592 4.9 39.9 0.5
C24 B:8AX800 4.9 32.6 0.6
CD B:GLU592 5.0 35.8 0.5

Fluorine binding site 6 out of 8 in 3pne

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Fluorine binding site 6 out of 8 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chlorophenyl)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 6 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chlorophenyl)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:30.4
occ:0.40
 F15 B:8AX800 0.0 30.4 0.4
C14 B:8AX800 1.3 28.5 0.4
CBA B:HEM750 2.0 41.0 1.0
F16 B:8AX800 2.1 28.6 0.4
C21 B:8AX800 2.3 27.4 0.4
C13 B:8AX800 2.3 28.6 0.4
C13 B:8AX800 2.4 32.6 0.6
C26 B:8AX800 2.8 25.7 0.4
C2A B:HEM750 2.9 34.5 1.0
N12 B:8AX800 2.9 29.7 0.4
CGA B:HEM750 3.0 43.1 1.0
CAA B:HEM750 3.1 38.2 1.0
O2A B:HEM750 3.1 42.5 1.0
C1A B:HEM750 3.2 33.4 1.0
C21 B:8AX800 3.3 33.5 0.6
C26 B:8AX800 3.3 32.5 0.6
C3A B:HEM750 3.4 34.7 1.0
C14 B:8AX800 3.4 34.4 0.6
OE1 B:GLU592 3.4 39.9 0.5
N12 B:8AX800 3.5 31.1 0.6
C22 B:8AX800 3.5 28.3 0.4
OE1 B:GLU592 3.5 36.1 0.5
CHA B:HEM750 3.6 31.3 1.0
O B:HOH201 3.7 17.1 0.4
NA B:HEM750 3.9 33.0 1.0
C4A B:HEM750 3.9 34.1 1.0
C22 B:8AX800 4.0 32.4 0.6
O1A B:HEM750 4.1 48.6 1.0
C25 B:8AX800 4.1 30.9 0.6
C25 B:8AX800 4.1 25.5 0.4
F16 B:8AX800 4.2 34.0 0.6
CMA B:HEM750 4.2 33.2 1.0
OE2 B:GLU592 4.2 34.7 0.5
CD B:GLU592 4.2 35.8 0.5
C4D B:HEM750 4.3 32.5 1.0
C11 B:8AX800 4.3 30.7 0.4
CD B:GLU592 4.4 30.3 0.5
F15 B:8AX800 4.4 37.1 0.6
C23 B:8AX800 4.6 32.6 0.6
C23 B:8AX800 4.6 27.5 0.4
C24 B:8AX800 4.6 32.6 0.6
C11 B:8AX800 4.7 31.9 0.6
OE2 B:GLU592 4.9 24.0 0.5
C24 B:8AX800 4.9 26.6 0.4
ND B:HEM750 5.0 32.0 1.0
CHB B:HEM750 5.0 34.0 1.0
FE B:HEM750 5.0 32.4 1.0

Fluorine binding site 7 out of 8 in 3pne

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Fluorine binding site 7 out of 8 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chlorophenyl)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 7 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chlorophenyl)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:34.0
occ:0.60
 F16 B:8AX800 0.0 34.0 0.6
C14 B:8AX800 1.3 34.4 0.6
F15 B:8AX800 2.1 37.1 0.6
C21 B:8AX800 2.3 33.5 0.6
C13 B:8AX800 2.4 32.6 0.6
C13 B:8AX800 2.5 28.6 0.4
N12 B:8AX800 2.7 31.1 0.6
OE2 B:GLU592 2.8 34.7 0.5
C26 B:8AX800 2.8 32.5 0.6
CD B:GLU592 3.1 35.8 0.5
OE1 B:GLU592 3.1 36.1 0.5
OE1 B:GLU592 3.1 39.9 0.5
CE2 B:TYR588 3.3 31.6 1.0
N12 B:8AX800 3.4 29.7 0.4
C11 B:8AX800 3.5 30.7 0.4
C22 B:8AX800 3.5 32.4 0.6
C11 B:8AX800 3.5 31.9 0.6
O B:HOH9 3.6 26.5 1.0
CB B:PRO565 3.6 30.9 1.0
C26 B:8AX800 3.6 25.7 0.4
C14 B:8AX800 3.6 28.5 0.4
C21 B:8AX800 3.7 27.4 0.4
OH B:TYR588 3.9 32.3 1.0
CZ B:TYR588 3.9 33.0 1.0
OE1 B:GLN478 4.0 40.7 1.0
CD2 B:TYR588 4.1 28.5 1.0
F15 B:8AX800 4.2 30.4 0.4
CG B:GLU592 4.2 36.9 0.5
C25 B:8AX800 4.2 30.9 0.6
CD B:GLU592 4.2 30.3 0.5
C25 B:8AX800 4.4 25.5 0.4
CD B:GLN478 4.4 40.2 1.0
C10 B:8AX800 4.5 30.1 0.4
C22 B:8AX800 4.5 28.3 0.4
CA B:PRO565 4.5 31.7 1.0
NE2 B:GLN478 4.6 39.3 1.0
C23 B:8AX800 4.7 32.6 0.6
C10 B:8AX800 4.7 29.9 0.6
F16 B:8AX800 4.8 28.6 0.4
CG B:PRO565 4.8 30.8 1.0
OE2 B:GLU592 4.9 24.0 0.5
C24 B:8AX800 4.9 32.6 0.6

Fluorine binding site 8 out of 8 in 3pne

Go back to Fluorine Binding Sites List in 3pne
Fluorine binding site 8 out of 8 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chlorophenyl)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 8 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-((2,2-Difluoro-2-(3-Chlorophenyl)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:28.6
occ:0.40
 F16 B:8AX800 0.0 28.6 0.4
C14 B:8AX800 1.3 28.5 0.4
F15 B:8AX800 2.1 30.4 0.4
C21 B:8AX800 2.3 27.4 0.4
C13 B:8AX800 2.4 28.6 0.4
O B:HOH201 2.7 17.1 0.4
C13 B:8AX800 2.7 32.6 0.6
C22 B:8AX800 2.7 28.3 0.4
N12 B:8AX800 2.9 29.7 0.4
C22 B:8AX800 3.5 32.4 0.6
C21 B:8AX800 3.5 33.5 0.6
CHA B:HEM750 3.5 31.3 1.0
CG2 B:VAL567 3.5 30.3 1.0
CBA B:HEM750 3.5 41.0 1.0
C4D B:HEM750 3.6 32.5 1.0
C14 B:8AX800 3.6 34.4 0.6
C26 B:8AX800 3.6 25.7 0.4
CBD B:HEM750 3.7 35.7 1.0
C1A B:HEM750 3.7 33.4 1.0
N12 B:8AX800 3.8 31.1 0.6
F15 B:8AX800 4.0 37.1 0.6
C3D B:HEM750 4.1 32.6 1.0
C23 B:8AX800 4.1 27.5 0.4
ND B:HEM750 4.1 32.0 1.0
C11 B:8AX800 4.1 30.7 0.4
C23 B:8AX800 4.2 32.6 0.6
C26 B:8AX800 4.2 32.5 0.6
C2A B:HEM750 4.2 34.5 1.0
O2A B:HEM750 4.2 42.5 1.0
NA B:HEM750 4.4 33.0 1.0
C11 B:8AX800 4.5 31.9 0.6
CGA B:HEM750 4.5 43.1 1.0
CAA B:HEM750 4.5 38.2 1.0
CAD B:HEM750 4.5 33.4 1.0
O2D B:HEM750 4.6 41.6 1.0
C1D B:HEM750 4.7 31.2 1.0
C25 B:8AX800 4.7 25.5 0.4
FE B:HEM750 4.7 32.4 1.0
CGD B:HEM750 4.7 39.6 1.0
F16 B:8AX800 4.8 34.0 0.6
C2D B:HEM750 4.8 31.5 1.0
C24 B:8AX800 4.8 32.6 0.6
C25 B:8AX800 4.8 30.9 0.6
CB B:VAL567 4.8 29.8 1.0
C24 B:8AX800 4.9 26.6 0.4
C3A B:HEM750 4.9 34.7 1.0
C4A B:HEM750 5.0 34.1 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 21:44:20 2024

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