Atomistry » Fluorine » PDB 3uyt-3vrb » 3v5q
Atomistry »
  Fluorine »
    PDB 3uyt-3vrb »
      3v5q »

Fluorine in PDB 3v5q: Discovery of A Selective Trk Inhibitor with Efficacy in Rodent Cancer Tumor Models

Enzymatic activity of Discovery of A Selective Trk Inhibitor with Efficacy in Rodent Cancer Tumor Models

All present enzymatic activity of Discovery of A Selective Trk Inhibitor with Efficacy in Rodent Cancer Tumor Models:
2.7.10.1;

Protein crystallography data

The structure of Discovery of A Selective Trk Inhibitor with Efficacy in Rodent Cancer Tumor Models, PDB code: 3v5q was solved by A.Kreusch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.95 / 2.20
Space group P 32
Cell size a, b, c (Å), α, β, γ (°) 65.580, 65.580, 177.252, 90.00, 90.00, 120.00
R / Rfree (%) 21.2 / 26.4

Other elements in 3v5q:

The structure of Discovery of A Selective Trk Inhibitor with Efficacy in Rodent Cancer Tumor Models also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Discovery of A Selective Trk Inhibitor with Efficacy in Rodent Cancer Tumor Models (pdb code 3v5q). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Discovery of A Selective Trk Inhibitor with Efficacy in Rodent Cancer Tumor Models, PDB code: 3v5q:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3v5q

Go back to Fluorine Binding Sites List in 3v5q
Fluorine binding site 1 out of 6 in the Discovery of A Selective Trk Inhibitor with Efficacy in Rodent Cancer Tumor Models


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of A Selective Trk Inhibitor with Efficacy in Rodent Cancer Tumor Models within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F902

b:39.0
occ:1.00
 F1 A:0F4902 0.0 39.0 1.0
C2 A:0F4902 1.3 36.0 1.0
F3 A:0F4902 2.1 42.9 1.0
F4 A:0F4902 2.1 38.0 1.0
C5 A:0F4902 2.3 35.9 1.0
C6 A:0F4902 2.8 35.2 1.0
C38 A:0F4902 3.6 36.3 1.0
CD2 A:LEU670 3.7 32.5 1.0
CD2 A:LEU595 3.7 40.3 1.0
CG2 A:ILE600 3.9 35.4 1.0
C7 A:0F4902 4.1 39.1 1.0
CD1 A:LEU670 4.3 27.3 1.0
CD1 A:ILE600 4.3 30.2 1.0
CE2 A:PHE675 4.3 34.0 1.0
CG A:LEU595 4.4 41.8 1.0
CG A:LEU670 4.5 33.5 1.0
CD2 A:HIS677 4.6 32.7 1.0
O A:ILE695 4.7 31.8 1.0
C9 A:0F4902 4.7 42.2 1.0
CD2 A:PHE675 4.8 32.8 1.0
CZ A:PHE675 4.8 33.8 1.0
CG2 A:ILE695 4.9 28.8 1.0
CG1 A:ILE600 4.9 33.4 1.0
CD2 A:LEU592 4.9 33.4 1.0
C8 A:0F4902 4.9 34.4 1.0
CB A:ILE600 5.0 34.3 1.0

Fluorine binding site 2 out of 6 in 3v5q

Go back to Fluorine Binding Sites List in 3v5q
Fluorine binding site 2 out of 6 in the Discovery of A Selective Trk Inhibitor with Efficacy in Rodent Cancer Tumor Models


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of A Selective Trk Inhibitor with Efficacy in Rodent Cancer Tumor Models within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F902

b:42.9
occ:1.00
 F3 A:0F4902 0.0 42.9 1.0
C2 A:0F4902 1.3 36.0 1.0
F1 A:0F4902 2.1 39.0 1.0
F4 A:0F4902 2.2 38.0 1.0
C5 A:0F4902 2.3 35.9 1.0
C38 A:0F4902 2.7 36.3 1.0
O A:ILE695 3.2 31.8 1.0
CG2 A:ILE600 3.3 35.4 1.0
CA A:GLY696 3.3 31.0 1.0
C6 A:0F4902 3.5 35.2 1.0
C A:GLY696 3.8 36.9 1.0
C A:ILE695 3.8 31.6 1.0
N A:GLY696 4.0 26.4 1.0
C9 A:0F4902 4.1 42.2 1.0
N A:ASP697 4.2 38.2 1.0
O A:GLY696 4.3 35.6 1.0
O12 A:0F4902 4.4 36.7 1.0
CD2 A:LEU592 4.5 33.4 1.0
CB A:ILE600 4.6 34.3 1.0
CD1 A:ILE600 4.7 30.2 1.0
C7 A:0F4902 4.7 39.1 1.0
N A:VAL601 4.7 30.6 1.0
CG2 A:ILE695 4.7 28.8 1.0
C8 A:0F4902 4.9 34.4 1.0
CA A:ILE600 4.9 31.2 1.0
CB A:ILE695 5.0 29.6 1.0
N10 A:0F4902 5.0 43.5 1.0

Fluorine binding site 3 out of 6 in 3v5q

Go back to Fluorine Binding Sites List in 3v5q
Fluorine binding site 3 out of 6 in the Discovery of A Selective Trk Inhibitor with Efficacy in Rodent Cancer Tumor Models


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Discovery of A Selective Trk Inhibitor with Efficacy in Rodent Cancer Tumor Models within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F902

b:38.0
occ:1.00
 F4 A:0F4902 0.0 38.0 1.0
C2 A:0F4902 1.3 36.0 1.0
F1 A:0F4902 2.1 39.0 1.0
F3 A:0F4902 2.2 42.9 1.0
C5 A:0F4902 2.3 35.9 1.0
C38 A:0F4902 3.1 36.3 1.0
O A:GLY696 3.1 35.6 1.0
C A:GLY696 3.2 36.9 1.0
C6 A:0F4902 3.2 35.2 1.0
CD2 A:HIS677 3.2 32.7 1.0
NE2 A:HIS677 3.3 33.5 1.0
CA A:GLY696 3.5 31.0 1.0
CG2 A:ILE695 3.6 28.8 1.0
N A:ASP697 3.7 38.2 1.0
CB A:ASP697 3.9 34.6 1.0
N A:GLY696 3.9 26.4 1.0
O A:ILE695 4.1 31.8 1.0
C A:ILE695 4.1 31.6 1.0
CA A:ASP697 4.3 39.5 1.0
C9 A:0F4902 4.4 42.2 1.0
C7 A:0F4902 4.4 39.1 1.0
CG A:HIS677 4.5 30.6 1.0
CE1 A:HIS677 4.6 35.0 1.0
CB A:ILE695 4.6 29.6 1.0
CD1 A:LEU670 4.7 27.3 1.0
CE2 A:PHE675 4.9 34.0 1.0
C8 A:0F4902 4.9 34.4 1.0
O12 A:0F4902 5.0 36.7 1.0
CG A:ASP697 5.0 39.4 1.0

Fluorine binding site 4 out of 6 in 3v5q

Go back to Fluorine Binding Sites List in 3v5q
Fluorine binding site 4 out of 6 in the Discovery of A Selective Trk Inhibitor with Efficacy in Rodent Cancer Tumor Models


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Discovery of A Selective Trk Inhibitor with Efficacy in Rodent Cancer Tumor Models within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F901

b:37.6
occ:1.00
 F1 B:0F4901 0.0 37.6 1.0
C2 B:0F4901 1.3 35.9 1.0
F3 B:0F4901 2.1 44.5 1.0
F4 B:0F4901 2.2 40.0 1.0
C5 B:0F4901 2.2 35.3 1.0
C6 B:0F4901 2.6 35.5 1.0
CD2 B:LEU595 3.2 39.8 1.0
C38 B:0F4901 3.5 33.8 1.0
CD2 B:LEU670 3.6 27.5 1.0
C7 B:0F4901 3.9 36.7 1.0
CG2 B:ILE600 3.9 32.5 1.0
CG B:LEU595 4.1 47.2 1.0
CD1 B:ILE600 4.3 32.5 1.0
CD1 B:LEU670 4.4 26.3 1.0
CE1 B:PHE675 4.5 34.4 1.0
CG B:LEU670 4.6 32.1 1.0
C9 B:0F4901 4.6 37.4 1.0
CD2 B:HIS677 4.7 29.3 1.0
C8 B:0F4901 4.7 36.7 1.0
CD2 B:LEU592 4.8 34.9 1.0
O B:ILE695 4.8 27.5 1.0
CD1 B:PHE675 4.8 31.9 1.0
CZ B:PHE675 4.8 33.2 1.0
CG1 B:ILE600 4.8 34.6 1.0

Fluorine binding site 5 out of 6 in 3v5q

Go back to Fluorine Binding Sites List in 3v5q
Fluorine binding site 5 out of 6 in the Discovery of A Selective Trk Inhibitor with Efficacy in Rodent Cancer Tumor Models


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Discovery of A Selective Trk Inhibitor with Efficacy in Rodent Cancer Tumor Models within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F901

b:44.5
occ:1.00
 F3 B:0F4901 0.0 44.5 1.0
C2 B:0F4901 1.3 35.9 1.0
F1 B:0F4901 2.1 37.6 1.0
F4 B:0F4901 2.2 40.0 1.0
C5 B:0F4901 2.3 35.3 1.0
C38 B:0F4901 2.8 33.8 1.0
CG2 B:ILE600 3.1 32.5 1.0
O B:ILE695 3.2 27.5 1.0
CA B:GLY696 3.5 32.2 1.0
C6 B:0F4901 3.5 35.5 1.0
C B:ILE695 3.9 35.5 1.0
C B:GLY696 4.0 37.9 1.0
N B:GLY696 4.1 29.8 1.0
C9 B:0F4901 4.2 37.4 1.0
N B:ASP697 4.4 36.2 1.0
CD1 B:ILE600 4.4 32.5 1.0
CB B:ILE600 4.4 32.6 1.0
CD2 B:LEU592 4.5 34.9 1.0
O12 B:0F4901 4.5 36.4 1.0
O B:GLY696 4.7 40.1 1.0
C7 B:0F4901 4.7 36.7 1.0
CG2 B:ILE695 4.7 30.6 1.0
N B:VAL601 4.7 29.0 1.0
CD2 B:LEU595 4.8 39.8 1.0
CG1 B:ILE600 4.9 34.6 1.0
CA B:ILE600 4.9 31.5 1.0
C8 B:0F4901 4.9 36.7 1.0
CB B:ILE695 5.0 30.9 1.0

Fluorine binding site 6 out of 6 in 3v5q

Go back to Fluorine Binding Sites List in 3v5q
Fluorine binding site 6 out of 6 in the Discovery of A Selective Trk Inhibitor with Efficacy in Rodent Cancer Tumor Models


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Discovery of A Selective Trk Inhibitor with Efficacy in Rodent Cancer Tumor Models within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F901

b:40.0
occ:1.00
 F4 B:0F4901 0.0 40.0 1.0
C2 B:0F4901 1.3 35.9 1.0
F3 B:0F4901 2.2 44.5 1.0
F1 B:0F4901 2.2 37.6 1.0
C5 B:0F4901 2.3 35.3 1.0
C6 B:0F4901 3.1 35.5 1.0
C38 B:0F4901 3.1 33.8 1.0
C B:GLY696 3.2 37.9 1.0
O B:GLY696 3.3 40.1 1.0
CD2 B:HIS677 3.4 29.3 1.0
CA B:GLY696 3.4 32.2 1.0
NE2 B:HIS677 3.5 33.3 1.0
CG2 B:ILE695 3.6 30.6 1.0
N B:ASP697 3.7 36.2 1.0
N B:GLY696 3.9 29.8 1.0
O B:ILE695 4.0 27.5 1.0
C B:ILE695 4.1 35.5 1.0
CB B:ASP697 4.1 33.4 1.0
C7 B:0F4901 4.3 36.7 1.0
C9 B:0F4901 4.3 37.4 1.0
CA B:ASP697 4.4 38.7 1.0
CB B:ILE695 4.5 30.9 1.0
CG B:HIS677 4.7 30.7 1.0
CE1 B:HIS677 4.7 35.6 1.0
CD1 B:LEU670 4.8 26.3 1.0
C8 B:0F4901 4.8 36.7 1.0
CG2 B:ILE600 5.0 32.5 1.0
CA B:ILE695 5.0 27.0 1.0
O12 B:0F4901 5.0 36.4 1.0

Reference:

P.Albaugh, Y.Fan, Y.Mi, F.Sun, F.Adrian, N.Li, Y.Jia, Y.Sarkisova, A.Kreusch, T.Hood, M.Lu, G.Liu, S.Huang, Z.Liu, J.Loren, T.Tuntland, D.S.Karanewsky, H.M.Seidel, V.Molteni. Discovery of Gnf-5837, A Selective Trk Inhibitor with Efficacy in Rodent Cancer Tumor Models. Acs Med Chem Lett V. 3 140 2012.
ISSN: ISSN 1948-5875
PubMed: 24900443
DOI: 10.1021/ML200261D
Page generated: Wed Jul 31 23:12:47 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy