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Fluorine in PDB 3ufp: Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-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-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-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-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)-4- Methylpyridin-2-Amine, PDB code: 3ufp 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) 38.99 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.040, 110.900, 164.480, 90.00, 90.00, 90.00
R / Rfree (%) 20.8 / 26.2

Other elements in 3ufp:

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

Fluorine binding site 1 out of 2 in 3ufp

Go back to Fluorine Binding Sites List in 3ufp
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-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-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:87.2
occ:1.00
 F23 A:H4W800 0.0 87.2 1.0
C23 A:H4W800 1.4 87.8 1.0
C22 A:H4W800 2.4 86.7 1.0
C24 A:H4W800 2.4 87.9 1.0
C21 A:H4W800 3.7 84.9 1.0
C25 A:H4W800 3.7 87.3 1.0
CZ3 B:TRP306 3.8 45.2 1.0
C26 A:H4W800 4.2 86.4 1.0
CE3 B:TRP306 4.3 44.9 1.0
CH2 B:TRP306 4.7 46.2 1.0
C14 A:H4W800 4.9 81.9 1.0

Fluorine binding site 2 out of 2 in 3ufp

Go back to Fluorine Binding Sites List in 3ufp
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-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-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:61.8
occ:1.00
 F23 B:H4W800 0.0 61.8 1.0
C23 B:H4W800 1.4 63.7 1.0
C22 B:H4W800 2.4 63.8 1.0
C24 B:H4W800 2.4 64.5 1.0
O1D B:HEM750 3.0 33.1 1.0
O2D B:HEM750 3.3 39.8 1.0
CGD B:HEM750 3.6 32.9 1.0
NH1 B:ARG414 3.6 28.7 1.0
C21 B:H4W800 3.7 64.5 1.0
C25 B:H4W800 3.7 64.6 1.0
CB B:TYR706 4.2 39.1 1.0
C26 B:H4W800 4.2 65.2 1.0
O B:HOH211 4.5 13.5 1.0
CH2 B:TRP678 4.5 27.4 1.0
CD1 B:TYR706 4.6 48.5 1.0
CG B:TYR706 4.7 43.9 1.0
CE B:MET570 4.7 18.2 1.0
CD2 B:LEU337 4.8 46.0 1.0
O B:MET336 4.9 39.4 1.0
O B:HOH88 4.9 15.3 1.0
CZ B:ARG414 4.9 30.2 1.0
CZ2 B:TRP678 4.9 27.7 1.0
C14 B:H4W800 5.0 62.8 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 19:42:17 2025

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