Chlorine in PDB 5m0d: 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: 5m0d 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)	75.34 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.927, 88.012, 77.356, 90.00, 103.10, 90.00
R / Rfree (%)	22.5 / 27

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)	9 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 5m0d). 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: 5m0d:
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:Cl921 b:81.9 occ:1.00 CL1 A:7C8921 0.0 81.9 1.0 C12 A:7C8921 1.8 82.9 1.0 C13 A:7C8921 2.7 82.5 1.0 C11 A:7C8921 2.8 83.0 1.0 O A:LEU213 3.7 40.9 1.0 CH2 A:TRP260 3.7 43.8 1.0 CZ3 A:TRP260 3.9 43.7 1.0 CB A:ALA217 3.9 41.0 1.0 C A:LEU213 4.0 40.8 1.0 CZ A:PHE274 4.0 66.6 1.0 C14 A:7C8921 4.0 83.3 1.0 CE1 A:PHE274 4.1 66.6 1.0 C10 A:7C8921 4.1 83.3 1.0 CD1 A:TYR214 4.2 41.8 1.0 CB A:LEU213 4.3 41.7 1.0 N A:TYR214 4.3 40.6 1.0 CA A:TYR214 4.3 40.6 1.0 C15 A:7C8921 4.6 83.2 1.0 CA A:LEU213 4.7 41.0 1.0 CB A:TYR214 4.9 40.8 1.0 CZ2 A:TRP260 4.9 44.7 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:Cl921 b:84.9 occ:1.00 CL2 A:7C8921 0.0 84.9 1.0 C14 A:7C8921 1.8 83.3 1.0 C13 A:7C8921 2.7 82.5 1.0 C15 A:7C8921 2.8 83.2 1.0 CG2 A:ILE167 3.7 45.5 1.0 CB A:SER169 4.0 47.5 1.0 C12 A:7C8921 4.0 82.9 1.0 C10 A:7C8921 4.1 83.3 1.0 OG A:SER169 4.2 48.2 1.0 CB A:LEU216 4.2 39.9 1.0 CD1 A:LEU216 4.2 40.0 1.0 CD2 A:LEU213 4.5 42.1 1.0 C11 A:7C8921 4.6 83.0 1.0 O A:LEU213 4.7 40.9 1.0 CB A:ILE167 4.7 46.3 1.0 CG1 A:VAL356 4.7 43.4 1.0 CG A:LEU216 4.8 39.7 1.0 CE1 A:PHE273 4.8 63.3 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