Atomistry » Fluorine » PDB 3u5k-3uxm » 3ufp
Atomistry »
  Fluorine »
    PDB 3u5k-3uxm »
      3ufp »

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

Last articles

Fe in 5CNG
Fe in 5CNE
Fe in 5CNF
Fe in 5CHC
Fe in 5CH7
Fe in 5CND
Fe in 5CNC
Fe in 5CNB
Fe in 5CN9
Fe in 5CN8
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy