Chlorine in PDB 5m0e: Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors

All present enzymatic activity of Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors:
3.1.4.39;

The structure of Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors, PDB code: 5m0e was solved by W.-J.Keune, T.Heidebrecht, A.Perrakis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	61.15 / 1.95
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	53.618, 61.729, 63.696, 103.43, 98.18, 93.50
R / Rfree (%)	18.1 / 22.3

The structure of Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors also contains other interesting chemical elements:

Zinc	(Zn)	2 atoms
Iodine	(I)	14 atoms
Calcium	(Ca)	1 atom
Sodium	(Na)	2 atoms

The binding sites of Chlorine atom in the Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors (pdb code 5m0e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors, PDB code: 5m0e:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl922 b:45.4 occ:1.00 CL1 A:7CR922 0.0 45.4 1.0 C13 A:7CR922 1.8 49.8 1.0 C12 A:7CR922 2.7 51.7 1.0 C14 A:7CR922 2.7 51.3 1.0 O A:LEU213 3.5 13.6 1.0 CH2 A:TRP260 3.6 15.5 1.0 CZ A:PHE274 3.7 33.1 1.0 CZ3 A:TRP260 3.7 15.4 1.0 C A:LEU213 3.8 13.8 1.0 CB A:ALA217 3.9 14.9 1.0 CB A:LEU213 3.9 16.2 1.0 C11 A:7CR922 4.0 54.6 1.0 CE1 A:PHE274 4.0 34.3 1.0 C9 A:7CR922 4.0 53.4 1.0 N A:TYR214 4.2 13.4 1.0 CA A:TYR214 4.3 13.7 1.0 CD1 A:TYR214 4.3 13.6 1.0 CA A:LEU213 4.5 14.6 1.0 C10 A:7CR922 4.5 54.0 1.0 CE2 A:PHE274 4.7 33.0 1.0 CZ2 A:TRP260 4.9 15.5 1.0 CB A:TYR214 5.0 13.6 1.0

Chlorine binding site 2 out of 2 in the Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl922 b:66.3 occ:1.00 CL A:7CR922 0.0 66.3 1.0 C11 A:7CR922 1.8 54.6 1.0 C12 A:7CR922 2.6 51.7 1.0 C10 A:7CR922 2.8 54.0 1.0 CG2 A:ILE167 3.5 18.6 1.0 C13 A:7CR922 3.9 49.8 1.0 C9 A:7CR922 4.1 53.4 1.0 CB A:LEU216 4.2 18.0 1.0 CB A:SER169 4.4 24.5 1.0 CB A:ILE167 4.5 18.0 1.0 CD1 A:ILE167 4.5 18.2 1.0 CD1 A:LEU216 4.5 20.8 1.0 C14 A:7CR922 4.5 51.3 1.0 OG A:SER169 4.5 27.7 1.0 CD2 A:LEU213 4.8 18.0 1.0 CE2 A:PHE273 4.8 26.5 1.0 CD2 A:PHE273 4.8 26.3 1.0 O A:LEU213 4.9 13.6 1.0 CG1 A:ILE167 5.0 18.1 1.0 CG A:LEU216 5.0 19.4 1.0

W.J.Keune, F.Potjewyd, T.Heidebrecht, F.Salgado-Polo, S.J.Macdonald, L.Chelvarajan, A.Abdel Latif, S.Soman, A.J.Morris, A.J.Watson, C.Jamieson, A.Perrakis. Rational Design of Autotaxin Inhibitors By Structural Evolution of Endogenous Modulators. J. Med. Chem. V. 60 2006 2017.
ISSN: ISSN 1520-4804
PubMed: 28165241
DOI: 10.1021/ACS.JMEDCHEM.6B01743