5OHI
Crystal structure of autotaxin in complex with BI-2545
Summary for 5OHI
| Entry DOI | 10.2210/pdb5ohi/pdb |
| Descriptor | Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, [3,5-bis(trifluoromethyl)phenyl]methyl (1~{S},5~{R})-6-[(1~{H}-benzotriazol-5-ylcarbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... (11 entities in total) |
| Functional Keywords | phospholipase, hydrolase-hydrolase inhibitor complex, hydrolase |
| Biological source | Mus musculus (House Mouse) |
| Total number of polymer chains | 1 |
| Total formula weight | 98683.33 |
| Authors | Hoerer, S. (deposition date: 2017-07-17, release date: 2018-01-03, Last modification date: 2024-01-17) |
| Primary citation | Kuttruff, C.A.,Ferrara, M.,Bretschneider, T.,Hoerer, S.,Handschuh, S.,Nosse, B.,Romig, H.,Nicklin, P.,Roth, G.J. Discovery of BI-2545: A Novel Autotaxin Inhibitor That Significantly Reduces LPA Levels in Vivo. ACS Med Chem Lett, 8:1252-1257, 2017 Cited by PubMed Abstract: In an effort to find new therapeutic interventions addressing the unmet medical need of patients with idiopathic pulmonary fibrosis, we initiated a program to identify new autotaxin (ATX) inhibitors. Starting from a recently published compound (PF-8380), we identified several highly potent ATX inhibitors with improved pharmacokinetic and safety profiles. Further optimization efforts resulted in the identification of a single-digit nanomolar lead compound (BI-2545) that shows substantial lowering of LPA in vivo and is therefore considered a valuable tool for further studies. PubMed: 29259743DOI: 10.1021/acsmedchemlett.7b00312 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.66 Å) |
Structure validation
Download full validation report
