Calcium 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
Chlorine	(Cl)	3 atoms
Sodium	(Na)	2 atoms

The binding sites of Calcium 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 Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Autotaxin in Complex with Pf-8380, PDB code: 5olb:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of Autotaxin in Complex with Pf-8380


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca 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:Ca917 b:16.3 occ:1.00 O A:LEU741 2.3 16.0 1.0 OD1 A:ASP735 2.3 14.5 1.0 OD1 A:ASP743 2.3 15.7 1.0 OD1 A:ASN739 2.4 15.2 1.0 O A:HOH1019 2.4 14.4 1.0 OD1 A:ASN737 2.4 16.0 1.0 CG A:ASN739 3.4 19.7 1.0 C A:LEU741 3.4 16.6 1.0 CG A:ASP735 3.5 14.7 1.0 CG A:ASN737 3.5 25.6 1.0 CG A:ASP743 3.6 16.2 1.0 N A:ASP743 3.8 13.6 1.0 CA A:ASP735 3.9 11.5 1.0 ND2 A:ASN739 4.0 19.0 1.0 ND2 A:ASN737 4.0 17.8 1.0 CA A:ASP743 4.0 13.3 1.0 C A:ARG742 4.0 18.0 1.0 N A:LEU741 4.1 13.4 1.0 CB A:ASP735 4.2 12.8 1.0 O A:ARG742 4.2 18.5 1.0 CA A:LEU741 4.2 13.1 1.0 N A:ASN739 4.3 14.2 1.0 O A:PHE734 4.3 13.3 1.0 CB A:ASP743 4.3 14.4 1.0 OE1 A:GLU747 4.3 19.2 1.0 OD2 A:ASP735 4.4 15.2 1.0 N A:ARG742 4.4 13.9 1.0 C A:ASP735 4.5 14.4 1.0 OD2 A:ASP743 4.5 17.1 1.0 CB A:ASN739 4.5 15.0 1.0 CB A:LEU741 4.6 13.6 1.0 N A:ASN737 4.6 13.6 1.0 O A:HOH1605 4.6 20.1 1.0 CA A:ARG742 4.7 14.4 1.0 CB A:ASN737 4.8 15.4 1.0 N A:TYR736 4.8 11.5 1.0 CA A:ASN739 4.8 13.9 1.0 N A:TYR738 4.8 14.0 1.0 N A:GLY740 4.9 13.5 1.0 C A:ASN737 4.9 17.2 1.0 CA A:ASN737 4.9 14.3 1.0

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


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca 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:Ca920 b:62.0 occ:1.00 O A:HOH1140 2.3 31.2 1.0 OE1 A:GLN471 2.6 31.6 1.0 O A:HOH1402 3.3 35.9 1.0 CD A:GLN471 3.6 40.3 1.0 O A:HOH1250 3.8 57.5 1.0 NE2 A:GLN471 3.9 40.8 1.0 O A:TYR317 4.2 24.2 1.0 OE1 A:GLU323 4.7 30.4 1.0 OE2 A:GLU323 4.7 39.1 1.0 O A:HOH1633 4.8 35.0 1.0 O A:HOH1717 5.0 49.5 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