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Fluorine in PDB 3tyl: Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3S,4S)-4-(2-((2-Fluorobenzyl)Amino)Ethoxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine

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

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

Protein crystallography data

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3S,4S)-4-(2-((2-Fluorobenzyl)Amino)Ethoxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine, PDB code: 3tyl 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) 38.64 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.931, 110.806, 164.294, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 21.2

Other elements in 3tyl:

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

Fluorine binding site 1 out of 2 in 3tyl

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

b:55.1
occ:1.00
 F22 A:AXW800 0.0 55.1 1.0
C22 A:AXW800 1.4 52.3 1.0
C23 A:AXW800 2.4 52.4 1.0
C21 A:AXW800 2.5 49.7 1.0
C13 A:AXW800 2.9 46.1 1.0
O A:HOH1026 3.6 31.2 1.0
C24 A:AXW800 3.7 51.8 1.0
C26 A:AXW800 3.7 48.4 1.0
O A:HOH1149 3.7 36.8 1.0
C11 A:AXW800 3.9 36.7 1.0
N12 A:AXW800 3.9 41.1 1.0
O A:HOH1101 3.9 32.4 1.0
O A:HOH1150 4.0 34.7 1.0
C25 A:AXW800 4.2 50.5 1.0
O A:HOH1094 4.3 33.5 1.0
O A:HOH1151 4.4 36.0 1.0
O4 A:H4B760 4.7 32.4 1.0

Fluorine binding site 2 out of 2 in 3tyl

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

b:54.6
occ:1.00
 F22 B:AXW800 0.0 54.6 1.0
C22 B:AXW800 1.3 52.2 1.0
C23 B:AXW800 2.4 52.2 1.0
C21 B:AXW800 2.4 49.9 1.0
C13 B:AXW800 2.9 47.3 1.0
C24 B:AXW800 3.7 51.5 1.0
C26 B:AXW800 3.7 49.9 1.0
O B:HOH1095 4.0 30.1 1.0
O B:HOH1050 4.1 33.7 1.0
C25 B:AXW800 4.1 50.7 1.0
N12 B:AXW800 4.2 43.8 1.0
O B:HOH1108 4.4 27.8 1.0
C11 B:AXW800 4.5 41.9 1.0
O4 B:H4B760 4.6 31.4 1.0
O B:HOH1159 4.8 32.9 1.0

Reference:

K.J.Labby, F.Xue, J.M.Kraus, H.Ji, J.Mataka, H.Li, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Intramolecular Hydrogen Bonding: A Potential Strategy For More Bioavailable Inhibitors of Neuronal Nitric Oxide Synthase. Bioorg.Med.Chem. V. 20 2435 2012.
ISSN: ISSN 0968-0896
PubMed: 22370337
DOI: 10.1016/J.BMC.2012.01.037
Page generated: Sun Dec 13 11:56:06 2020

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