Chlorine in PDB 5ohi: Crystal Structure of Autotaxin in Complex with Bi-2545

All present enzymatic activity of Crystal Structure of Autotaxin in Complex with Bi-2545:
3.1.4.39;

The structure of Crystal Structure of Autotaxin in Complex with Bi-2545, PDB code: 5ohi was solved by S.Hoerer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.82 / 1.66
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.057, 93.779, 75.695, 90.00, 94.91, 90.00
R / Rfree (%)	17 / 20

The structure of Crystal Structure of Autotaxin in Complex with Bi-2545 also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Potassium	(K)	1 atom
Zinc	(Zn)	2 atoms
Calcium	(Ca)	2 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of Autotaxin in Complex with Bi-2545 (pdb code 5ohi). 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 in Complex with Bi-2545, PDB code: 5ohi:

Chlorine binding site 1 out of 1 in the Crystal Structure of Autotaxin in Complex with Bi-2545


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 Bi-2545 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl918 b:39.8 occ:1.00 N A:ASN230 3.3 21.5 1.0 CA A:GLY229 3.6 18.9 1.0 NH1 A:ARG391 3.6 26.4 1.0 C A:GLY229 3.9 24.0 1.0 N A:SER231 4.1 24.7 1.0 CG1 A:VAL385 4.1 26.2 1.0 O A:SER231 4.1 24.6 1.0 CG A:LYS208 4.2 20.3 1.0 CE A:LYS208 4.2 31.8 1.0 CD2 A:LEU389 4.3 33.6 1.0 CA A:ASN230 4.3 22.1 1.0 CB A:ASN230 4.4 22.8 1.0 O A:HOH1197 4.5 42.1 1.0 CD1 A:LEU389 4.5 31.2 1.0 CD A:LYS208 4.5 25.4 1.0 CZ A:ARG391 4.7 33.4 1.0 C A:ASN230 4.8 26.7 1.0 OG A:SER231 4.8 42.3 1.0 CG A:LEU389 4.8 29.1 1.0 NH2 A:ARG391 4.8 23.5 1.0 CB A:LYS208 4.9 20.8 1.0 NZ A:LYS208 4.9 31.5 1.0 CG A:PRO206 5.0 26.7 1.0 N A:GLY229 5.0 18.9 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