Chlorine in PDB 5olb: Crystal Structure of Autotaxin in Complex with Pf-8380

All present enzymatic activity of Crystal Structure of Autotaxin in Complex with Pf-8380:
3.1.4.39;

The structure of Crystal Structure of Autotaxin in Complex with Pf-8380, PDB code: 5olb was solved by S.Hoerer, A.Lammens, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.65 / 1.82
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	124.734, 100.045, 78.778, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 19.1

The structure of Crystal Structure of Autotaxin in Complex with Pf-8380 also contains other interesting chemical elements:

Potassium	(K)	1 atom
Zinc	(Zn)	2 atoms
Calcium	(Ca)	2 atoms
Sodium	(Na)	2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Autotaxin in Complex with Pf-8380 (pdb code 5olb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Autotaxin in Complex with Pf-8380, PDB code: 5olb:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Autotaxin in Complex with Pf-8380


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 in Complex with Pf-8380 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl921 b:23.0 occ:1.00 O A:HOH1141 3.1 28.7 1.0 NZ A:LYS208 3.1 25.9 0.4 N A:ASN230 3.2 19.2 1.0 NH1 A:ARG391 3.4 18.1 1.0 CD A:LYS208 3.5 21.7 0.4 CA A:GLY229 3.5 16.7 1.0 CE A:LYS208 3.8 23.0 0.4 C A:GLY229 3.9 21.8 1.0 O A:SER231 4.0 22.8 1.0 N A:SER231 4.0 21.2 1.0 CD2 A:LEU389 4.1 29.2 1.0 CG1 A:VAL385 4.2 22.1 1.0 CA A:ASN230 4.3 19.9 1.0 CE A:LYS208 4.3 27.6 0.6 CB A:ASN230 4.4 20.4 1.0 CZ A:ARG391 4.4 32.0 1.0 CG A:LYS208 4.5 20.7 0.6 CD1 A:LEU389 4.6 24.9 1.0 NH2 A:ARG391 4.6 17.2 1.0 OG A:SER231 4.6 33.8 1.0 C A:ASN230 4.7 24.4 1.0 CD A:LYS208 4.7 24.1 0.6 O A:HOH1144 4.8 35.0 1.0 CG A:LEU389 4.8 24.1 1.0 N A:GLY229 4.9 16.0 1.0 CG A:LYS208 4.9 20.8 0.4 C A:SER231 4.9 23.9 1.0 CA A:SER231 5.0 21.3 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Autotaxin in Complex with Pf-8380


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 in Complex with Pf-8380 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl925 b:28.7 occ:1.00 CL19 A:6ZO925 0.0 28.7 1.0 C5 A:6ZO925 1.7 30.0 1.0 C3 A:6ZO925 2.7 30.9 1.0 C6 A:6ZO925 2.7 30.9 1.0 O A:LEU213 3.6 15.6 1.0 C6 A:PGE923 3.6 43.6 1.0 O4 A:PGE923 3.7 41.6 1.0 CH2 A:TRP260 3.7 23.3 1.0 C A:LEU213 3.8 16.4 1.0 CB A:ALA217 3.9 17.0 1.0 CZ3 A:TRP260 4.0 22.3 1.0 C4 A:6ZO925 4.0 33.6 1.0 C1 A:6ZO925 4.0 31.9 1.0 CB A:LEU213 4.1 14.5 1.0 N A:TYR214 4.1 13.0 1.0 CA A:TYR214 4.2 13.1 1.0 CD1 A:TYR214 4.2 17.8 1.0 C5 A:PGE923 4.4 44.9 1.0 C2 A:6ZO925 4.5 32.2 1.0 CA A:LEU213 4.5 13.8 1.0 O3 A:PGE923 4.6 46.7 1.0 O A:PHE273 4.8 32.5 1.0 CB A:TYR214 4.9 14.4 1.0 CZ2 A:TRP260 5.0 23.6 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Autotaxin in Complex with Pf-8380


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Autotaxin in Complex with Pf-8380 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl925 b:37.0 occ:1.00 CL18 A:6ZO925 0.0 37.0 1.0 C4 A:6ZO925 1.7 33.6 1.0 C6 A:6ZO925 2.7 30.9 1.0 C2 A:6ZO925 2.7 32.2 1.0 CG2 A:ILE167 3.8 17.3 1.0 C5 A:6ZO925 4.0 30.0 1.0 C1 A:6ZO925 4.0 31.9 1.0 CB A:SER169 4.2 17.6 1.0 CD1 A:LEU216 4.3 18.8 1.0 CB A:LEU216 4.3 13.1 1.0 OG A:SER169 4.4 25.3 1.0 C3 A:6ZO925 4.5 30.9 1.0 CD2 A:LEU213 4.5 21.8 1.0 CD2 A:PHE273 4.7 28.7 1.0 CE2 A:PHE273 4.7 31.1 1.0 O A:LEU213 4.8 15.6 1.0 CB A:ILE167 4.9 16.6 1.0 CG A:LEU216 4.9 17.8 1.0

C.A.Kuttruff, M.Ferrara, T.Bretschneider, S.Hoerer, S.Handschuh, B.Nosse, H.Romig, P.Nicklin, G.J.Roth. Discovery of Bi-2545: A Novel Autotaxin Inhibitor That Significantly Reduces Lpa Levels in Vivo. Acs Med Chem Lett V. 8 1252 2017.
ISSN: ISSN 1948-5875
PubMed: 29259743
DOI: 10.1021/ACSMEDCHEMLETT.7B00312