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Fluorine in PDB 3ufr: Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)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-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)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-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)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-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)Oxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3ufr 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) 46.10 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.871, 111.341, 164.521, 90.00, 90.00, 90.00
R / Rfree (%) 19.9 / 24.9

Other elements in 3ufr:

The structure of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)Oxy)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 Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)Oxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine (pdb code 3ufr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)Oxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3ufr:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 3ufr

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

b:97.7
occ:1.00
 F23 A:H5W800 0.0 97.7 1.0
C23 A:H5W800 1.4 96.7 1.0
C22 A:H5W800 2.4 95.6 1.0
C24 A:H5W800 2.4 96.3 1.0
C21 A:H5W800 3.7 93.7 1.0
C25 A:H5W800 3.7 96.1 1.0
CZ3 B:TRP306 3.7 52.1 1.0
C26 A:H5W800 4.1 94.7 1.0
CH2 B:TRP306 4.4 52.8 1.0
O A:HOH126 4.5 29.1 1.0
CE3 B:TRP306 4.5 50.9 1.0
C13 A:H5W800 4.9 90.9 1.0

Fluorine binding site 2 out of 3 in 3ufr

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

b:88.8
occ:0.70
 F23 B:H5W800 0.0 88.8 0.7
C23 B:H5W800 1.3 87.4 0.7
C22 B:H5W800 2.4 86.4 0.7
C24 B:H5W800 2.4 86.9 0.7
C07 B:H5W800 2.7 49.0 0.3
C05 B:H5W800 2.7 49.7 0.3
C04 B:H5W800 3.1 49.5 0.3
C25 B:H5W800 3.6 86.5 0.7
C21 B:H5W800 3.6 84.7 0.7
CZ3 A:TRP306 3.7 56.0 1.0
C06 B:H5W800 4.0 50.7 0.3
C26 B:H5W800 4.1 85.3 0.7
CE3 A:TRP306 4.4 55.1 1.0
CH2 A:TRP306 4.4 55.9 1.0
C08 B:H5W800 4.5 52.6 0.3
C03 B:H5W800 4.5 48.7 0.3
C4' B:H5W800 4.6 55.7 0.3
C13 B:H5W800 4.9 82.1 0.7
C5' B:H5W800 5.0 55.9 0.3

Fluorine binding site 3 out of 3 in 3ufr

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

b:66.8
occ:0.30
 F23 B:H5W800 0.0 66.8 0.3
C07 B:H5W800 1.0 48.7 0.7
C04 B:H5W800 1.2 47.4 0.7
C23 B:H5W800 1.3 65.0 0.3
C05 B:H5W800 1.7 47.6 0.7
C22 B:H5W800 2.4 65.0 0.3
C24 B:H5W800 2.4 64.6 0.3
C03 B:H5W800 2.6 45.5 0.7
C06 B:H5W800 3.1 50.4 0.7
CE1 B:PHE584 3.5 32.7 1.0
C1C B:HEM750 3.5 37.3 1.0
C02 B:H5W800 3.6 44.7 0.7
CD1 B:PHE584 3.6 33.0 1.0
NC B:HEM750 3.6 37.3 1.0
C25 B:H5W800 3.6 64.2 0.3
C21 B:H5W800 3.6 64.2 0.3
C2C B:HEM750 3.8 37.4 1.0
N01 B:H5W800 3.8 44.5 0.7
C4C B:HEM750 3.9 35.5 1.0
CHC B:HEM750 4.0 35.0 1.0
C3C B:HEM750 4.0 35.1 1.0
C26 B:H5W800 4.1 63.9 0.3
N B:GLY586 4.1 34.4 1.0
C08 B:H5W800 4.2 53.0 0.7
FE B:HEM750 4.2 33.4 1.0
CG2 B:VAL567 4.3 34.6 1.0
O B:PRO565 4.3 31.0 1.0
C4B B:HEM750 4.3 36.5 1.0
CA B:SER585 4.4 32.7 1.0
C B:SER585 4.4 33.0 1.0
NB B:HEM750 4.4 33.7 1.0
O B:PHE584 4.5 30.3 1.0
CMC B:HEM750 4.5 38.3 1.0
CHD B:HEM750 4.7 28.6 1.0
ND B:HEM750 4.7 30.6 1.0
N B:SER585 4.7 30.8 1.0
N B:VAL567 4.7 33.9 1.0
C B:PHE584 4.8 31.3 1.0
N02 B:H5W800 4.8 41.6 0.7
CZ B:PHE584 4.8 35.7 1.0
CA B:GLY586 4.8 34.5 1.0
CB B:VAL567 4.9 35.4 1.0
C13 B:H5W800 4.9 63.4 0.3
C1D B:HEM750 4.9 29.9 1.0
CG B:PHE584 4.9 34.2 1.0
C B:PRO565 4.9 31.7 1.0
CAC B:HEM750 5.0 36.8 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: Mon Jul 14 19:42:51 2025

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