Chlorine in PDB 5l0e: Crystal Structure of Autotaxin and Compound 1

All present enzymatic activity of Crystal Structure of Autotaxin and Compound 1:
3.1.4.39;

The structure of Crystal Structure of Autotaxin and Compound 1, PDB code: 5l0e was solved by J.D.Durbin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.98 / 3.06
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	184.175, 96.838, 136.917, 90.00, 112.82, 90.00
R / Rfree (%)	18.3 / 21.1

The structure of Crystal Structure of Autotaxin and Compound 1 also contains other interesting chemical elements:

Zinc

(Zn)

6 atoms

The binding sites of Chlorine atom in the Crystal Structure of Autotaxin and Compound 1 (pdb code 5l0e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Autotaxin and Compound 1, PDB code: 5l0e:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Autotaxin and Compound 1


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 and Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl912 b:51.2 occ:1.00 N A:ASN230 3.3 34.1 1.0 NH1 A:ARG391 3.5 69.6 1.0 N A:SER231 3.5 38.0 1.0 O A:SER231 3.8 43.8 1.0 CA A:GLY229 3.9 28.7 1.0 CG1 A:VAL385 3.9 52.7 1.0 C A:GLY229 4.0 35.3 1.0 CA A:ASN230 4.1 34.6 1.0 CE A:LYS208 4.2 65.6 1.0 CB A:SER231 4.2 40.5 1.0 CB A:ASN230 4.2 32.7 1.0 C A:ASN230 4.3 41.2 1.0 CA A:SER231 4.3 37.7 1.0 CZ A:ARG391 4.4 83.8 1.0 NH2 A:ARG391 4.4 66.2 1.0 C A:SER231 4.5 43.1 1.0 CD1 A:LEU389 4.7 57.6 1.0 CG A:LYS208 4.8 47.5 1.0 CD A:LYS208 4.9 57.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Autotaxin and Compound 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Autotaxin and Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl912 b:64.1 occ:1.00 N B:ASN230 3.3 36.5 1.0 NH1 B:ARG391 3.5 52.4 1.0 N B:SER231 3.7 42.7 1.0 CA B:GLY229 3.8 31.7 1.0 CG1 B:VAL385 3.9 70.9 1.0 CE B:LYS208 4.0 58.3 1.0 C B:GLY229 4.0 38.9 1.0 O B:SER231 4.0 46.8 1.0 CA B:ASN230 4.1 36.7 1.0 CB B:ASN230 4.2 34.1 1.0 C B:ASN230 4.5 43.6 1.0 CZ B:ARG391 4.5 71.6 1.0 CB B:SER231 4.5 46.3 1.0 CG B:LYS208 4.5 46.3 1.0 NH2 B:ARG391 4.6 66.8 1.0 CD1 B:LEU389 4.6 58.2 1.0 CA B:SER231 4.6 42.9 1.0 CD B:LYS208 4.7 53.2 1.0 C B:SER231 4.8 46.5 1.0 CD2 B:LEU389 4.9 62.6 1.0 NZ B:LYS208 4.9 75.7 1.0

S.B.Jones, L.A.Pfeifer, T.J.Bleisch, T.J.Beauchamp, J.D.Durbin, V.J.Klimkowski, N.E.Hughes, C.J.Rito, Y.Dao, J.M.Gruber, H.Bui, M.G.Chambers, S.Chandrasekhar, C.Lin, D.J.Mccann, D.R.Mudra, J.L.Oskins, C.A.Swearingen, K.Thirunavukkarasu, B.H.Norman. Novel Autotaxin Inhibitors For the Treatment of Osteoarthritis Pain: Lead Optimization Via Structure-Based Drug Design. Acs Med.Chem.Lett. V. 7 857 2016.
ISSN: ISSN 1948-5875
PubMed: 27660691
DOI: 10.1021/ACSMEDCHEMLETT.6B00207