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Fluorine in PDB 3nlw: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3S,4S)-4-(2-(2,2-Difluoro-2-(Piperidin-2-Yl)Ethylamino) 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-(((3S,4S)-4-(2-(2,2-Difluoro-2-(Piperidin-2-Yl)Ethylamino) 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-(((3S,4S)-4-(2-(2,2-Difluoro-2-(Piperidin-2-Yl)Ethylamino) 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-(((3S,4S)-4-(2-(2,2-Difluoro-2-(Piperidin-2-Yl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3nlw 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) 41.06 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.067, 111.177, 164.267, 90.00, 90.00, 90.00
R / Rfree (%) 17.2 / 20.7

Other elements in 3nlw:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3S,4S)-4-(2-(2,2-Difluoro-2-(Piperidin-2-Yl)Ethylamino) 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-(((3S,4S)-4-(2-(2,2-Difluoro-2-(Piperidin-2-Yl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine (pdb code 3nlw). 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-(((3S,4S)-4-(2-(2,2-Difluoro-2-(Piperidin-2-Yl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3nlw:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3nlw

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

b:62.2
occ:1.00
 F7 A:3XF800 0.0 62.2 1.0
C6 A:3XF800 1.3 60.9 1.0
F8 A:3XF800 2.1 61.2 1.0
C12 A:3XF800 2.3 62.8 1.0
C5 A:3XF800 2.3 56.5 1.0
N4 A:3XF800 2.6 50.4 1.0
C13 A:3XF800 2.9 64.2 1.0
C3 A:3XF800 3.6 45.1 1.0
N11 A:3XF800 3.6 64.8 1.0
C2 A:3XF800 4.0 39.2 1.0
O A:HOH1094 4.1 30.4 1.0
C14 A:3XF800 4.3 65.0 1.0
O A:HOH1077 4.3 35.9 1.0
C16 A:3XF800 4.8 65.0 1.0
O1 A:3XF800 4.8 34.5 1.0

Fluorine binding site 2 out of 4 in 3nlw

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

b:61.2
occ:1.00
 F8 A:3XF800 0.0 61.2 1.0
C6 A:3XF800 1.3 60.9 1.0
F7 A:3XF800 2.1 62.2 1.0
C5 A:3XF800 2.3 56.5 1.0
C12 A:3XF800 2.4 62.8 1.0
C13 A:3XF800 2.9 64.2 1.0
N11 A:3XF800 2.9 64.8 1.0
N4 A:3XF800 3.0 50.4 1.0
O A:HOH1077 3.5 35.9 1.0
CE A:MET336 3.7 49.6 1.0
O4 A:H4B760 3.9 31.2 1.0
C16 A:3XF800 4.1 65.0 1.0
O A:HOH1120 4.1 25.2 1.0
C14 A:3XF800 4.3 65.0 1.0
CH2 A:TRP678 4.4 33.6 1.0
C3 A:3XF800 4.4 45.1 1.0
SD A:MET336 4.5 53.5 1.0
C15 A:3XF800 4.8 65.3 1.0
CZ2 A:TRP678 4.9 32.9 1.0

Fluorine binding site 3 out of 4 in 3nlw

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

b:62.0
occ:1.00
 F7 B:3XF800 0.0 62.0 1.0
C6 B:3XF800 1.3 61.6 1.0
F8 B:3XF800 2.2 62.2 1.0
C12 B:3XF800 2.3 63.1 1.0
C5 B:3XF800 2.3 57.6 1.0
N4 B:3XF800 2.6 51.4 1.0
N11 B:3XF800 3.3 64.5 1.0
C3 B:3XF800 3.4 47.0 1.0
C13 B:3XF800 3.4 64.6 1.0
C2 B:3XF800 4.0 40.0 1.0
O B:HOH1156 4.0 27.4 1.0
O B:HOH1084 4.1 32.8 1.0
O B:HOH1123 4.2 29.3 1.0
O B:HOH1045 4.4 28.4 1.0
C16 B:3XF800 4.6 65.2 1.0
C14 B:3XF800 4.7 65.4 1.0
O B:HOH1098 4.8 26.7 1.0
O1 B:3XF800 4.9 35.0 1.0

Fluorine binding site 4 out of 4 in 3nlw

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

b:62.2
occ:1.00
 F8 B:3XF800 0.0 62.2 1.0
C6 B:3XF800 1.3 61.6 1.0
F7 B:3XF800 2.2 62.0 1.0
C12 B:3XF800 2.3 63.1 1.0
C5 B:3XF800 2.4 57.6 1.0
C13 B:3XF800 2.6 64.6 1.0
N4 B:3XF800 3.2 51.4 1.0
N11 B:3XF800 3.4 64.5 1.0
O B:HOH1045 3.5 28.4 1.0
O B:HOH1091 4.0 20.6 1.0
C14 B:3XF800 4.1 65.4 1.0
O4 B:H4B760 4.4 25.1 1.0
C3 B:3XF800 4.5 47.0 1.0
C16 B:3XF800 4.6 65.2 1.0
O B:HOH1156 4.7 27.4 1.0
C15 B:3XF800 4.7 65.7 1.0
O B:HOH1123 4.9 29.3 1.0

Reference:

F.Xue, H.Li, S.L.Delker, J.Fang, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Potent, Highly Selective, and Orally Bioavailable Gem-Difluorinated Monocationic Inhibitors of Neuronal Nitric Oxide Synthase. J.Am.Chem.Soc. V. 132 14229 2010.
ISSN: ISSN 0002-7863
PubMed: 20843082
DOI: 10.1021/JA106175Q
Page generated: Wed Jul 31 20:58:25 2024

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