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Fluorine in PDB 3ufs: Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine, PDB code: 3ufs 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) 37.64 / 1.97
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.833, 111.284, 164.241, 90.00, 90.00, 90.00
R / Rfree (%) 19.3 / 23.3

Other elements in 3ufs:

The structure of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine (pdb code 3ufs). 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 Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine, PDB code: 3ufs:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3ufs

Go back to Fluorine Binding Sites List in 3ufs
Fluorine binding site 1 out of 2 in the Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)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 Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:47.2
occ:1.00
 F23 A:HW6800 0.0 47.2 1.0
C23 A:HW6800 1.3 46.5 1.0
C22 A:HW6800 2.3 47.7 1.0
C24 A:HW6800 2.4 43.2 1.0
N A:GLY586 3.3 31.1 1.0
C4B A:HEM750 3.4 31.9 1.0
CHC A:HEM750 3.4 31.9 1.0
C21 A:HW6800 3.5 47.4 1.0
C25 A:HW6800 3.6 46.9 1.0
NB A:HEM750 3.7 29.2 1.0
CA A:GLY586 3.7 32.3 1.0
CG A:PRO565 3.8 29.4 1.0
C1C A:HEM750 3.8 31.2 1.0
O A:PRO565 3.9 29.4 1.0
C3B A:HEM750 4.0 33.3 1.0
C26 A:HW6800 4.0 47.6 1.0
N A:TRP587 4.1 32.5 1.0
O A:TRP587 4.1 31.6 1.0
CB A:PRO565 4.1 28.9 1.0
C A:SER585 4.2 30.5 1.0
C A:GLY586 4.2 32.7 1.0
C1B A:HEM750 4.2 29.4 1.0
NC A:HEM750 4.3 31.3 1.0
FE A:HEM750 4.5 30.8 1.0
C2B A:HEM750 4.5 32.3 1.0
CA A:SER585 4.6 28.7 1.0
C A:PRO565 4.6 30.6 1.0
C2C A:HEM750 4.7 33.2 1.0
C A:TRP587 4.7 32.7 1.0
CAB A:HEM750 4.7 36.0 1.0
C14 A:HW6800 4.7 49.1 1.0
CA A:TRP587 4.9 33.6 1.0
CD A:PRO565 5.0 31.1 1.0

Fluorine binding site 2 out of 2 in 3ufs

Go back to Fluorine Binding Sites List in 3ufs
Fluorine binding site 2 out of 2 in the Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)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 Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:39.1
occ:1.00
 F23 B:HW6800 0.0 39.1 1.0
C23 B:HW6800 1.4 41.0 1.0
C22 B:HW6800 2.3 40.5 1.0
C24 B:HW6800 2.4 38.8 1.0
N B:GLY586 3.1 27.9 1.0
C4B B:HEM750 3.4 31.6 1.0
CHC B:HEM750 3.4 29.3 1.0
CA B:GLY586 3.5 29.3 1.0
C21 B:HW6800 3.6 41.3 1.0
C25 B:HW6800 3.7 42.4 1.0
NB B:HEM750 3.8 28.8 1.0
C1C B:HEM750 3.8 31.4 1.0
O B:PRO565 3.8 28.2 1.0
C3B B:HEM750 3.9 30.3 1.0
CG B:PRO565 4.0 26.7 1.0
N B:TRP587 4.0 30.5 1.0
C B:GLY586 4.0 31.2 1.0
C B:SER585 4.1 27.3 1.0
C26 B:HW6800 4.1 41.5 1.0
O B:TRP587 4.2 29.6 1.0
NC B:HEM750 4.3 30.9 1.0
C1B B:HEM750 4.3 30.0 1.0
C2B B:HEM750 4.4 29.5 1.0
CB B:PRO565 4.4 27.8 1.0
C2C B:HEM750 4.5 28.7 1.0
CA B:SER585 4.5 26.4 1.0
CAB B:HEM750 4.5 31.8 1.0
FE B:HEM750 4.5 29.4 1.0
C B:PRO565 4.7 28.8 1.0
C B:TRP587 4.8 30.8 1.0
O B:SER585 4.9 26.7 1.0
O B:GLY586 4.9 32.6 1.0
C14 B:HW6800 4.9 40.6 1.0
CA B:TRP587 4.9 30.7 1.0
CMC B:HEM750 5.0 30.8 1.0

Reference:

H.Huang, H.Ji, H.Li, Q.Jing, K.J.Labby, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Selective Monocationic Inhibitors of Neuronal Nitric Oxide Synthase. Binding Mode Insights From Molecular Dynamics Simulations. J.Am.Chem.Soc. V. 134 11559 2012.
ISSN: ISSN 0002-7863
PubMed: 22731813
DOI: 10.1021/JA302269R
Page generated: Wed Jul 31 23:03:13 2024

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