Atomistry » Fluorine » PDB 4ymq-4zg9 » 4zg9
Atomistry »
  Fluorine »
    PDB 4ymq-4zg9 »
      4zg9 »

Fluorine in PDB 4zg9: Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds

Enzymatic activity of Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds

All present enzymatic activity of Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds:
3.1.4.39;

Protein crystallography data

The structure of Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds, PDB code: 4zg9 was solved by A.J.Stein, G.Bain, J.H.Hutchinson, J.F.Evans, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.86 / 2.95
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 127.460, 209.991, 188.193, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 24.4

Other elements in 4zg9:

The structure of Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds also contains other interesting chemical elements:

Zinc (Zn) 4 atoms
Calcium (Ca) 2 atoms
Sodium (Na) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds (pdb code 4zg9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds, PDB code: 4zg9:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4zg9

Go back to Fluorine Binding Sites List in 4zg9
Fluorine binding site 1 out of 4 in the Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F908

b:54.2
occ:1.00
 F A:4O2908 0.0 54.2 1.0
C20 A:4O2908 1.4 45.9 1.0
C21 A:4O2908 2.4 44.1 1.0
C19 A:4O2908 2.4 42.5 1.0
CG2 A:ILE168 3.6 47.4 1.0
C22 A:4O2908 3.6 43.8 1.0
C18 A:4O2908 3.6 41.8 1.0
CD2 A:LEU217 3.8 56.5 1.0
CB A:SER170 3.9 53.4 1.0
CG A:LEU217 4.0 54.0 1.0
C17 A:4O2908 4.1 42.1 1.0
CG1 A:VAL357 4.3 41.4 1.0
CB A:LEU217 4.3 49.8 1.0
OG A:SER170 4.5 54.5 1.0
CD2 A:LEU214 4.6 36.2 1.0
CB A:ILE168 4.8 44.6 1.0

Fluorine binding site 2 out of 4 in 4zg9

Go back to Fluorine Binding Sites List in 4zg9
Fluorine binding site 2 out of 4 in the Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F909

b:93.2
occ:1.00
 F A:4O2909 0.0 93.2 1.0
C20 A:4O2909 1.3 84.5 1.0
C21 A:4O2909 2.3 86.9 1.0
C19 A:4O2909 2.4 81.8 1.0
CB A:ASP235 3.3 54.6 1.0
NE A:ARG440 3.5 82.1 1.0
CD A:ARG440 3.6 71.8 1.0
C18 A:4O2909 3.6 81.4 1.0
C22 A:4O2909 3.6 92.5 1.0
CB A:PHE242 3.7 67.4 1.0
O A:MET233 3.8 53.0 1.0
OD2 A:ASP235 3.9 65.1 1.0
CG A:ASP235 4.1 59.2 1.0
C17 A:4O2909 4.2 79.9 1.0
N A:ASP235 4.2 47.6 1.0
O A:ALA240 4.2 73.1 1.0
CA A:ASP235 4.3 50.9 1.0
CZ A:ARG440 4.5 87.9 1.0
N A:PHE242 4.5 73.5 1.0
CG A:PHE242 4.6 72.1 1.0
C A:MET233 4.7 50.5 1.0
CA A:PHE242 4.7 71.2 1.0
C A:TYR234 4.8 46.7 1.0
NH2 A:ARG440 4.9 84.8 1.0
CG A:ARG440 4.9 61.9 1.0

Fluorine binding site 3 out of 4 in 4zg9

Go back to Fluorine Binding Sites List in 4zg9
Fluorine binding site 3 out of 4 in the Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F909

b:45.1
occ:1.00
 F B:4O2909 0.0 45.1 1.0
C20 B:4O2909 1.3 44.8 1.0
C19 B:4O2909 2.3 45.0 1.0
C21 B:4O2909 2.3 43.1 1.0
C18 B:4O2909 3.5 44.9 1.0
C22 B:4O2909 3.5 42.8 1.0
CG2 B:ILE168 3.7 54.1 1.0
CB B:SER170 3.8 45.4 1.0
C17 B:4O2909 4.0 46.1 1.0
OG B:SER170 4.0 47.4 1.0
CB B:LEU217 4.1 46.0 1.0
CD2 B:LEU217 4.1 45.5 1.0
CG B:LEU217 4.1 46.0 1.0
CG1 B:VAL357 4.7 40.7 1.0
O B:LEU214 4.8 40.6 1.0
CB B:ILE168 5.0 51.7 1.0
CA B:SER170 5.0 46.5 1.0

Fluorine binding site 4 out of 4 in 4zg9

Go back to Fluorine Binding Sites List in 4zg9
Fluorine binding site 4 out of 4 in the Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structural Basis For Inhibition of Human Autotaxin By Four Novel Compounds within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F910

b:61.7
occ:1.00
 F B:4O2910 0.0 61.7 1.0
C20 B:4O2910 1.3 58.6 1.0
C21 B:4O2910 2.3 57.1 1.0
C19 B:4O2910 2.3 64.0 1.0
CD B:ARG440 3.0 61.1 1.0
NE B:ARG440 3.2 62.1 1.0
O B:MET233 3.5 55.0 1.0
C22 B:4O2910 3.6 57.5 1.0
CB B:PHE242 3.6 56.2 1.0
C18 B:4O2910 3.6 61.7 1.0
CG B:MET233 4.0 50.2 1.0
CB B:ASP235 4.0 55.2 1.0
C17 B:4O2910 4.0 56.0 1.0
CZ B:ARG440 4.1 65.1 1.0
N B:ASP235 4.2 55.9 1.0
C B:MET233 4.3 53.3 1.0
N B:PHE242 4.3 62.1 1.0
CG B:ARG440 4.5 56.6 1.0
CG B:PHE242 4.5 54.7 1.0
CA B:PHE242 4.6 59.9 1.0
CA B:ASP235 4.6 58.3 1.0
CB B:MET233 4.7 49.6 1.0
C B:TYR234 4.7 52.2 1.0
NH1 B:ARG440 4.8 70.8 1.0
NH2 B:ARG440 4.8 61.5 1.0
OD2 B:ASP235 4.9 52.8 1.0
CD2 B:PHE242 4.9 54.8 1.0
N B:TYR234 5.0 47.8 1.0
CG B:ASP235 5.0 53.1 1.0
CA B:MET233 5.0 54.4 1.0

Reference:

A.J.Stein, G.Bain, P.Prodanovich, A.M.Santini, J.Darlington, N.M.Stelzer, R.S.Sidhu, J.Schaub, L.Goulet, D.Lonergan, I.Calderon, J.F.Evans, J.H.Hutchinson. Structural Basis For Inhibition of Human Autotaxin By Four Potent Compounds with Distinct Modes of Binding. Mol.Pharmacol. V. 88 982 2015.
ISSN: ESSN 1521-0111
PubMed: 26371182
DOI: 10.1124/MOL.115.100404
Page generated: Thu Aug 1 07:14:22 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