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Fluorine in PDB 3rqn: Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3*R*,4*R*)-4-(2-(((*S* )-1-(3-Fluorophenyl)Propan-2-Yl) Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3*R*,4*R*)-4-(2-(((*S* )-1-(3-Fluorophenyl)Propan-2-Yl) Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3*R*,4*R*)-4-(2-(((*S* )-1-(3-Fluorophenyl)Propan-2-Yl) Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3*R*,4*R*)-4-(2-(((*S* )-1-(3-Fluorophenyl)Propan-2-Yl) Amino)Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3rqn 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) 49.26 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.942, 110.629, 164.232, 90.00, 90.00, 90.00
R / Rfree (%) 17.3 / 20.9

Other elements in 3rqn:

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

Fluorine binding site 1 out of 2 in 3rqn

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

b:40.4
occ:1.00
 F25 A:Y2F800 0.0 40.4 1.0
C25 A:Y2F800 1.3 38.1 1.0
C26 A:Y2F800 2.3 35.5 1.0
C24 A:Y2F800 2.4 36.3 1.0
N A:GLY586 3.0 24.2 1.0
C A:SER585 3.5 23.9 1.0
C1C A:HEM750 3.6 25.0 1.0
C21 A:Y2F800 3.6 38.6 1.0
CHC A:HEM750 3.6 25.1 1.0
C23 A:Y2F800 3.7 36.0 1.0
O A:PRO565 3.7 27.2 1.0
CA A:SER585 3.7 23.5 1.0
CA A:GLY586 3.8 25.7 1.0
NC A:HEM750 4.0 24.9 1.0
C2C A:HEM750 4.0 24.1 1.0
C4B A:HEM750 4.0 26.3 1.0
CD1 A:PHE584 4.0 24.9 1.0
C22 A:Y2F800 4.1 38.0 1.0
CE1 A:PHE584 4.2 25.1 1.0
NB A:HEM750 4.4 27.4 1.0
O A:SER585 4.4 22.2 1.0
N A:SER585 4.4 23.7 1.0
O A:PHE584 4.5 23.2 1.0
CMC A:HEM750 4.5 24.3 1.0
C4C A:HEM750 4.5 22.8 1.0
CG A:PRO565 4.5 26.5 1.0
C3C A:HEM750 4.6 23.8 1.0
C A:PRO565 4.6 27.1 1.0
FE A:HEM750 4.6 25.7 1.0
C A:GLY586 4.6 26.7 1.0
C A:PHE584 4.7 23.7 1.0
CB A:PRO565 4.8 25.9 1.0
C15 A:Y2F800 4.8 38.0 1.0
N A:TRP587 4.8 26.5 1.0
C3B A:HEM750 4.9 29.1 1.0
CB A:SER585 5.0 24.5 1.0

Fluorine binding site 2 out of 2 in 3rqn

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

b:40.8
occ:1.00
 F25 B:Y2F800 0.0 40.8 1.0
C25 B:Y2F800 1.3 36.5 1.0
C26 B:Y2F800 2.3 37.4 1.0
C24 B:Y2F800 2.4 35.8 1.0
N B:GLY586 3.0 23.4 1.0
C1C B:HEM750 3.5 24.1 1.0
C B:SER585 3.5 22.9 1.0
C21 B:Y2F800 3.6 36.4 1.0
CHC B:HEM750 3.6 25.1 1.0
C23 B:Y2F800 3.7 34.5 1.0
CA B:GLY586 3.7 24.8 1.0
O B:PRO565 3.7 25.4 1.0
CA B:SER585 3.8 23.0 1.0
C2C B:HEM750 3.9 23.9 1.0
NC B:HEM750 4.0 23.4 1.0
C4B B:HEM750 4.0 25.2 1.0
C22 B:Y2F800 4.1 37.3 1.0
CD1 B:PHE584 4.1 23.3 1.0
CE1 B:PHE584 4.2 22.8 1.0
NB B:HEM750 4.3 24.0 1.0
O B:SER585 4.4 23.6 1.0
CMC B:HEM750 4.4 24.2 1.0
N B:SER585 4.5 22.8 1.0
C3C B:HEM750 4.5 22.2 1.0
C4C B:HEM750 4.5 21.9 1.0
C B:GLY586 4.5 25.2 1.0
O B:PHE584 4.5 23.2 1.0
FE B:HEM750 4.6 23.8 1.0
C B:PRO565 4.6 24.8 1.0
CG B:PRO565 4.6 22.9 1.0
C B:PHE584 4.8 22.5 1.0
N B:TRP587 4.8 23.7 1.0
C15 B:Y2F800 4.8 37.2 1.0
C3B B:HEM750 4.8 26.0 1.0
CB B:PRO565 4.9 23.5 1.0

Reference:

H.Li, F.Xue, J.M.Kraus, H.Ji, K.J.Labby, J.Mataka, S.L.Delker, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Cyclopropyl- and Methyl-Containing Inhibitors of Neuronal Nitric Oxide Synthase. Bioorg.Med.Chem. V. 21 1333 2013.
ISSN: ISSN 0968-0896
PubMed: 23352768
DOI: 10.1016/J.BMC.2012.12.019
Page generated: Wed Jul 31 22:21:51 2024

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