Zinc 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
Calcium	(Ca)	2 atoms
Chlorine	(Cl)	1 atom
Sodium	(Na)	1 atom

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Autotaxin in Complex with Bi-2545, PDB code: 5ohi:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Autotaxin in Complex with Bi-2545


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn 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:Zn912 b:23.8 occ:1.00 NE2 A:HIS315 2.0 23.9 1.0 N29 A:9V8920 2.1 30.6 1.0 NE2 A:HIS474 2.1 19.4 1.0 OD1 A:ASP311 2.1 25.8 1.0 OD2 A:ASP311 2.5 25.8 1.0 O A:HOH1002 2.5 35.4 1.0 CG A:ASP311 2.6 23.8 1.0 CD2 A:HIS315 3.0 24.2 1.0 N30 A:9V8920 3.0 31.3 1.0 CE1 A:HIS315 3.0 24.1 1.0 CD2 A:HIS474 3.0 19.8 1.0 C28 A:9V8920 3.1 31.6 1.0 CE1 A:HIS474 3.1 19.0 1.0 C25 A:9V8920 3.6 34.6 1.0 CG A:HIS315 4.1 25.2 1.0 CB A:ASP311 4.1 24.1 1.0 ND1 A:HIS315 4.2 26.2 1.0 N31 A:9V8920 4.2 32.9 1.0 CG A:HIS474 4.2 18.8 1.0 CE1 A:HIS359 4.2 20.1 1.0 ND1 A:HIS474 4.2 19.4 1.0 C27 A:9V8920 4.3 33.0 1.0 OG1 A:THR209 4.4 37.7 1.0 CE A:MET361 4.4 20.6 1.0 NE2 A:HIS359 4.5 20.1 1.0 OD1 A:ASP171 4.5 30.5 1.0 O A:HOH1157 4.5 42.0 1.0 ZN A:ZN913 4.6 29.2 0.6 O A:ASP311 4.9 26.8 1.0 CA A:ASP311 5.0 23.0 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Autotaxin in Complex with Bi-2545


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Autotaxin in Complex with Bi-2545 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn913 b:29.2 occ:0.56 OD1 A:ASP171 1.9 30.5 1.0 OD2 A:ASP358 2.1 22.9 1.0 O A:HOH1002 2.1 35.4 1.0 NE2 A:HIS359 2.3 20.1 1.0 CG A:ASP171 2.6 32.4 1.0 OG1 A:THR209 2.7 37.7 1.0 OD2 A:ASP171 2.8 41.6 1.0 CG A:ASP358 2.9 22.5 1.0 CG2 A:THR209 3.0 26.7 1.0 CB A:THR209 3.1 28.6 1.0 CE1 A:HIS359 3.2 20.1 1.0 CD2 A:HIS359 3.2 20.5 1.0 OD1 A:ASP358 3.2 22.5 1.0 CA A:THR209 3.3 18.9 1.0 N A:THR209 3.8 19.0 1.0 CB A:ASP171 4.0 22.7 1.0 C25 A:9V8920 4.1 34.6 1.0 OD1 A:ASP311 4.2 25.8 1.0 N A:GLY172 4.2 20.9 1.0 ND1 A:HIS359 4.3 20.9 1.0 CG A:HIS359 4.3 19.9 1.0 CB A:ASP358 4.3 19.5 1.0 CA A:ASP171 4.4 20.6 1.0 C A:THR209 4.5 21.6 1.0 CE1 A:HIS474 4.5 19.0 1.0 CG A:ASP311 4.6 23.8 1.0 ZN A:ZN912 4.6 23.8 1.0 C28 A:9V8920 4.6 31.6 1.0 C A:LYS208 4.7 21.3 1.0 C A:ASP171 4.7 23.8 1.0 C24 A:9V8920 4.7 36.3 1.0 NE2 A:HIS474 4.7 19.4 1.0 N29 A:9V8920 4.8 30.6 1.0 O A:THR209 4.8 22.0 1.0 OD2 A:ASP311 5.0 25.8 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