Chlorine in PDB 5inh: Crystal Structure of Autotaxin/ENPP2 with A Covalent Fragment

All present enzymatic activity of Crystal Structure of Autotaxin/ENPP2 with A Covalent Fragment:
3.1.4.39;

The structure of Crystal Structure of Autotaxin/ENPP2 with A Covalent Fragment, PDB code: 5inh was solved by M.G.Klein, R.Tjhen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.51 / 1.84
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.358, 80.745, 76.480, 90.00, 102.86, 90.00
R / Rfree (%)	17.2 / 20.7

The structure of Crystal Structure of Autotaxin/ENPP2 with A Covalent Fragment also contains other interesting chemical elements:

Zinc	(Zn)	2 atoms
Calcium	(Ca)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of Autotaxin/ENPP2 with A Covalent Fragment (pdb code 5inh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Autotaxin/ENPP2 with A Covalent Fragment, PDB code: 5inh:

Chlorine binding site 1 out of 1 in the Crystal Structure of Autotaxin/ENPP2 with A Covalent Fragment


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Autotaxin/ENPP2 with A Covalent Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl914 b:52.4 occ:1.00 CL A:6C1914 0.0 52.4 1.0 C16 A:6C1914 1.8 40.3 1.0 C18 A:6C1914 2.7 35.6 1.0 C15 A:6C1914 2.7 38.0 1.0 CD1 A:PHE312 3.6 44.9 1.0 CD2 A:HIS315 3.8 25.4 1.0 C12 A:6C1914 4.0 32.9 1.0 C14 A:6C1914 4.0 38.8 1.0 CA A:PHE312 4.0 32.2 1.0 CG A:HIS315 4.3 26.5 1.0 CB A:PHE312 4.4 37.6 1.0 CE1 A:PHE312 4.4 47.5 1.0 CG A:PHE312 4.4 42.7 1.0 OXT A:ACT913 4.5 33.7 1.0 C13 A:6C1914 4.5 36.5 1.0 CB A:HIS315 4.5 27.6 1.0 OD2 A:ASP311 4.5 29.6 1.0 NE2 A:HIS315 4.6 25.2 1.0 O A:PHE312 4.8 30.0 1.0 N A:PHE312 4.8 28.9 1.0 C A:PHE312 4.9 30.9 1.0 O A:ASP311 5.0 25.5 1.0

M.Lanier, D.C.Cole, Y.Istratiy, M.G.Klein, P.A.Schwartz, R.Tjhen, A.Jennings, M.S.Hixon. Repurposing Suzuki Coupling Reagents As A Directed Fragment Library Targeting Serine Hydrolases and Related Enzymes. J. Med. Chem. V. 60 5209 2017.
ISSN: ISSN 1520-4804
PubMed: 28564542
DOI: 10.1021/ACS.JMEDCHEM.6B01224