Atomistry » Fluorine » PDB 4csj-4dbq » 4d2y
Atomistry »
  Fluorine »
    PDB 4csj-4dbq »
      4d2y »

Fluorine in PDB 4d2y: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine, PDB code: 4d2y 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) 43.840 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.852, 110.465, 164.192, 90.00, 90.00, 90.00
R / Rfree (%) 17.05 / 20.83

Other elements in 4d2y:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine 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 Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine (pdb code 4d2y). 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 Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine, PDB code: 4d2y:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4d2y

Go back to Fluorine Binding Sites List in 4d2y
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine


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 Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:74.1
occ:1.00
 F7' A:L5Z800 0.0 74.1 1.0
C3' A:L5Z800 1.3 74.0 1.0
C2' A:L5Z800 2.4 70.4 1.0
C4' A:L5Z800 2.4 70.8 1.0
CD2 A:LEU337 3.0 64.8 1.0
C1' A:L5Z800 3.6 63.6 1.0
C5' A:L5Z800 3.6 68.5 1.0
CB A:MET336 3.7 55.5 1.0
CG A:LEU337 3.7 67.3 1.0
CE A:MET336 3.9 57.2 1.0
CE2 A:TYR706 4.0 63.6 1.0
CZ A:TYR706 4.0 58.4 1.0
C6' A:L5Z800 4.1 67.9 1.0
OH A:TYR706 4.1 64.5 1.0
O A:MET336 4.3 42.2 1.0
C A:MET336 4.3 41.7 1.0
CD2 A:TYR706 4.5 65.3 1.0
SD A:MET336 4.5 84.5 1.0
CH2 B:TRP306 4.6 56.0 1.0
CE1 A:TYR706 4.6 47.1 1.0
CA A:MET336 4.6 40.4 1.0
CB A:LEU337 4.7 62.6 1.0
O A:HOH2076 4.7 63.1 1.0
N A:LEU337 4.7 45.8 1.0
CG A:MET336 4.7 68.4 1.0
CZ2 B:TRP306 4.8 44.4 1.0
CD1 A:LEU337 4.9 77.7 1.0
C24 A:L5Z800 4.9 57.6 1.0

Fluorine binding site 2 out of 2 in 4d2y

Go back to Fluorine Binding Sites List in 4d2y
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine


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 Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:84.0
occ:1.00
 F7' B:L5Z800 0.0 84.0 1.0
C3' B:L5Z800 1.3 76.1 1.0
C4' B:L5Z800 2.4 69.4 1.0
C2' B:L5Z800 2.4 69.1 1.0
CE2 B:TYR706 3.2 48.6 1.0
CD2 B:LEU337 3.2 59.9 1.0
CZ B:TYR706 3.3 45.4 1.0
OH B:TYR706 3.4 46.2 1.0
CG B:LEU337 3.6 56.4 1.0
O B:MET336 3.6 42.4 1.0
C5' B:L5Z800 3.6 69.4 1.0
C1' B:L5Z800 3.6 60.3 1.0
CB B:MET336 3.8 47.5 1.0
CD2 B:TYR706 3.9 46.9 1.0
C B:MET336 3.9 45.1 1.0
CE B:MET336 3.9 47.1 1.0
C6' B:L5Z800 4.1 63.2 1.0
CE1 B:TYR706 4.1 39.6 1.0
NH1 B:ARG414 4.2 36.5 1.0
CA B:MET336 4.4 42.8 1.0
CB B:LEU337 4.4 53.6 1.0
N B:LEU337 4.5 49.1 1.0
CG B:TYR706 4.6 35.6 1.0
CD1 B:TYR706 4.7 33.7 1.0
SD B:MET336 4.8 84.7 1.0
CD1 B:LEU337 4.8 60.2 1.0
CA B:LEU337 4.9 54.1 1.0
C24 B:L5Z800 4.9 52.9 1.0
CG B:MET336 4.9 52.5 1.0
CZ2 B:TRP678 4.9 40.9 1.0

Reference:

P.Mukherjee, H.Li, I.F.Sevrioukova, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Novel 2,4-Disubstituted Pyrimidines As Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem. 2014.
ISSN: ESSN 1520-4804
PubMed: 25489882
DOI: 10.1021/JM501719E
Page generated: Mon Jul 14 21:02:39 2025

Last articles

Mn in 2APC
Mn in 2ANO
Mn in 2AM5
Mn in 2AM4
Mn in 2AH9
Mn in 2AM3
Mn in 2ALX
Mn in 2ALY
Mn in 2AKW
Mn in 2AGD
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy