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Fluorine in PDB 3uft: Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(4-(3-Chloro-5-Fluorophenoxy)Butoxy)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-(4-(3-Chloro-5-Fluorophenoxy)Butoxy)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-(4-(3-Chloro-5-Fluorophenoxy)Butoxy)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-(4-(3-Chloro-5-Fluorophenoxy)Butoxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine, PDB code: 3uft 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) 46.99 / 2.08
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.845, 111.224, 164.111, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 26

Other elements in 3uft:

The structure of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(4-(3-Chloro-5-Fluorophenoxy)Butoxy)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-(4-(3-Chloro-5-Fluorophenoxy)Butoxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine (pdb code 3uft). 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-(4-(3-Chloro-5-Fluorophenoxy)Butoxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine, PDB code: 3uft:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3uft

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

b:55.8
occ:1.00
 F23 A:HW7800 0.0 55.8 1.0
C23 A:HW7800 1.3 57.0 1.0
C22 A:HW7800 2.2 56.9 1.0
C24 A:HW7800 2.4 56.1 1.0
N A:GLY586 3.4 38.2 1.0
C21 A:HW7800 3.5 60.0 1.0
CHC A:HEM750 3.5 42.3 1.0
C25 A:HW7800 3.6 59.5 1.0
C4B A:HEM750 3.6 42.6 1.0
C1C A:HEM750 3.7 39.1 1.0
NB A:HEM750 3.8 38.9 1.0
CA A:GLY586 4.0 40.7 1.0
C26 A:HW7800 4.0 59.7 1.0
CG A:PRO565 4.0 39.2 1.0
O A:PRO565 4.1 44.3 1.0
NC A:HEM750 4.1 36.2 1.0
CB A:PRO565 4.2 42.6 1.0
C A:SER585 4.3 38.1 1.0
C3B A:HEM750 4.3 41.1 1.0
FE A:HEM750 4.3 40.4 1.0
C1B A:HEM750 4.4 36.2 1.0
N A:TRP587 4.5 42.2 1.0
C2C A:HEM750 4.5 40.1 1.0
C A:GLY586 4.5 41.8 1.0
C A:PRO565 4.6 43.5 1.0
CA A:SER585 4.6 36.4 1.0
O14 A:HW7800 4.6 64.4 1.0
O A:TRP587 4.7 43.8 1.0
C2B A:HEM750 4.7 40.0 1.0
C4C A:HEM750 4.8 36.0 1.0

Fluorine binding site 2 out of 2 in 3uft

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

b:57.6
occ:1.00
 F23 B:HW7800 0.0 57.6 1.0
C23 B:HW7800 1.4 58.1 1.0
C22 B:HW7800 2.3 56.7 1.0
C24 B:HW7800 2.4 55.8 1.0
N B:GLY586 3.1 38.3 1.0
C4B B:HEM750 3.4 48.6 1.0
CHC B:HEM750 3.4 47.9 1.0
CA B:GLY586 3.5 39.3 1.0
C21 B:HW7800 3.6 56.6 1.0
C25 B:HW7800 3.7 58.5 1.0
C1C B:HEM750 3.8 48.4 1.0
NB B:HEM750 3.8 44.7 1.0
C3B B:HEM750 3.8 46.5 1.0
CG B:PRO565 3.9 41.1 1.0
O B:PRO565 4.0 35.8 1.0
C B:SER585 4.0 37.0 1.0
C B:GLY586 4.1 39.9 1.0
N B:TRP587 4.1 39.5 1.0
C26 B:HW7800 4.1 56.6 1.0
NC B:HEM750 4.2 45.9 1.0
CB B:PRO565 4.3 37.1 1.0
CAB B:HEM750 4.3 46.9 1.0
C1B B:HEM750 4.4 45.4 1.0
C2B B:HEM750 4.4 43.6 1.0
FE B:HEM750 4.4 39.1 1.0
O B:TRP587 4.4 39.2 1.0
CA B:SER585 4.5 35.1 1.0
C2C B:HEM750 4.5 49.5 1.0
C B:PRO565 4.7 38.6 1.0
O14 B:HW7800 4.8 56.7 1.0
O B:SER585 4.9 34.3 1.0
CE1 B:PHE584 4.9 37.0 1.0
CD1 B:PHE584 5.0 37.2 1.0
O B:GLY586 5.0 41.7 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 23:03:18 2024

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