Chlorine in PDB 5m0s: 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: 5m0s 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)	75.29 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.826, 88.857, 77.293, 90.00, 103.08, 90.00
R / Rfree (%)	23.8 / 28.6

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)	13 atoms
Calcium	(Ca)	1 atom
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors (pdb code 5m0s). 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: 5m0s:
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:Cl925 b:63.6 occ:1.00 CL1 A:7CW925 0.0 63.6 1.0 C12 A:7CW925 1.7 63.7 1.0 C13 A:7CW925 2.7 63.3 1.0 C11 A:7CW925 2.7 63.8 1.0 O A:LEU213 3.6 30.2 1.0 CH2 A:TRP260 3.8 33.2 1.0 CZ A:PHE274 3.8 47.6 1.0 C A:LEU213 3.8 30.2 1.0 CB A:ALA217 3.9 31.2 1.0 C14 A:7CW925 4.0 63.9 1.0 CE1 A:PHE274 4.0 47.7 1.0 C10 A:7CW925 4.0 64.0 1.0 CA A:TYR214 4.0 30.3 1.0 N A:TYR214 4.1 30.2 1.0 CD1 A:TYR214 4.1 31.1 1.0 CZ3 A:TRP260 4.1 33.0 1.0 CB A:LEU213 4.2 30.9 1.0 C15 A:7CW925 4.5 64.1 1.0 CB A:TYR214 4.6 30.5 1.0 CA A:LEU213 4.7 30.4 1.0 CE2 A:PHE274 4.7 48.1 1.0 CG A:TYR214 4.8 30.8 1.0 CD1 A:PHE274 5.0 48.0 1.0 CE1 A:TYR214 5.0 31.6 1.0 CZ2 A:TRP260 5.0 33.8 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:Cl925 b:64.6 occ:1.00 CL2 A:7CW925 0.0 64.6 1.0 C14 A:7CW925 1.7 63.9 1.0 C13 A:7CW925 2.7 63.3 1.0 C15 A:7CW925 2.7 64.1 1.0 CG2 A:ILE167 3.8 34.0 1.0 C12 A:7CW925 4.0 63.7 1.0 CB A:SER169 4.0 35.4 1.0 C10 A:7CW925 4.0 64.0 1.0 CB A:LEU216 4.1 30.3 1.0 OG A:SER169 4.2 35.9 1.0 CD2 A:LEU213 4.4 31.2 1.0 CD1 A:LEU216 4.4 30.5 1.0 O A:LEU213 4.5 30.2 1.0 C11 A:7CW925 4.5 63.8 1.0 CG A:LEU216 4.8 30.2 1.0 CG1 A:VAL356 4.9 33.0 1.0 CB A:ILE167 4.9 34.5 1.0 CE2 A:PHE273 5.0 45.1 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