Calcium 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
Chlorine	(Cl)	1 atom
Sodium	(Na)	1 atom

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

Calcium 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 Calcium with other atoms in the Ca 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:Ca914 b:27.3 occ:1.00 OD1 A:ASN737 2.3 28.9 1.0 O A:LEU741 2.3 26.5 1.0 OD1 A:ASP735 2.3 22.2 1.0 OD1 A:ASN739 2.4 24.9 1.0 OD1 A:ASP743 2.4 27.5 1.0 O A:HOH1134 2.5 30.4 1.0 CG A:ASN739 3.3 36.6 1.0 CG A:ASN737 3.4 38.3 1.0 C A:LEU741 3.5 26.7 1.0 CG A:ASP735 3.5 24.8 1.0 CG A:ASP743 3.6 29.4 1.0 ND2 A:ASN739 3.8 30.2 1.0 N A:ASP743 3.9 27.2 1.0 ND2 A:ASN737 3.9 30.5 1.0 CA A:ASP735 4.0 23.8 1.0 CA A:ASP743 4.1 28.4 1.0 C A:ARG742 4.1 28.5 1.0 N A:LEU741 4.1 21.5 1.0 CA A:LEU741 4.2 23.1 1.0 CB A:ASP735 4.2 24.1 1.0 N A:ASN739 4.3 23.6 1.0 O A:ARG742 4.3 27.8 1.0 OE1 A:GLU747 4.4 38.2 1.0 CB A:ASP743 4.4 29.4 1.0 O A:PHE734 4.4 26.2 1.0 OD2 A:ASP735 4.4 23.2 1.0 CB A:ASN739 4.5 22.9 1.0 CB A:LEU741 4.5 24.0 1.0 N A:ARG742 4.5 24.8 1.0 N A:ASN737 4.5 24.9 1.0 C A:ASP735 4.5 28.4 1.0 OD2 A:ASP743 4.5 28.8 1.0 CB A:ASN737 4.7 25.2 1.0 N A:TYR738 4.7 22.4 1.0 CA A:ARG742 4.8 25.3 1.0 N A:TYR736 4.8 26.7 1.0 C A:ASN737 4.8 25.5 1.0 O A:HOH1468 4.8 39.2 1.0 CA A:ASN739 4.8 23.4 1.0 CA A:ASN737 4.9 23.9 1.0 N A:GLY740 4.9 22.6 1.0

Calcium 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 Calcium with other atoms in the Ca 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:Ca919 b:33.5 occ:1.00 O4 A:P3G917 2.6 43.2 0.6 O A:ASN374 2.7 27.3 1.0 O3 A:P3G917 2.7 42.7 0.5 C6 A:P3G917 2.7 51.6 0.6 O5 A:P3G917 2.7 30.3 0.5 O3 A:P3G917 2.7 49.8 0.6 C5 A:P3G917 2.7 52.0 0.6 O6 A:P3G917 2.9 38.2 0.6 O5 A:P3G917 2.9 38.4 0.6 O4 A:P3G917 3.1 34.4 0.5 O7 A:P3G917 3.2 35.9 0.5 C12 A:P3G917 3.3 32.6 0.5 C5 A:P3G917 3.3 42.6 0.5 O6 A:P3G917 3.4 32.9 0.5 C8 A:P3G917 3.5 37.7 0.5 C6 A:P3G917 3.6 43.5 0.5 C11 A:P3G917 3.6 31.2 0.5 C7 A:P3G917 3.6 47.5 0.6 C8 A:P3G917 3.6 45.4 0.6 C10 A:P3G917 3.6 30.9 0.5 C9 A:P3G917 3.6 41.5 0.6 C7 A:P3G917 3.6 40.5 0.5 C10 A:P3G917 3.7 40.1 0.6 C A:ASN374 3.7 29.6 1.0 C14 A:P3G917 3.7 39.0 0.6 C16 A:P3G917 3.8 36.5 0.5 C11 A:P3G917 3.8 38.4 0.6 C13 A:P3G917 3.8 38.6 0.6 C12 A:P3G917 3.8 38.1 0.6 C9 A:P3G917 3.9 31.5 0.5 O7 A:P3G917 4.0 38.8 0.6 C15 A:P3G917 4.0 36.4 0.5 C13 A:P3G917 4.1 34.6 0.5 CA A:ASN374 4.2 28.6 1.0 CB A:ASN374 4.2 29.2 1.0 C14 A:P3G917 4.2 35.2 0.5 CG A:ASN374 4.9 40.6 1.0 N A:TYR375 4.9 26.4 1.0 C16 A:P3G917 5.0 35.9 0.6 OD1 A:ASN374 5.0 38.0 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