6SPT

High resolution crystal structure of N-terminal domain of PEX14 from Trypanosoma brucei in complex with the fist compound with sub-micromolar trypanocidal activity

Summary for 6SPT

Entry DOI	10.2210/pdb6spt/pdb
Descriptor	Peroxin 14, 5-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-oxidanyl-propan-2-yl)amino]ethyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide, BETA-MERCAPTOETHANOL, ... (5 entities in total)
Functional Keywords	pex5-pex14 protein protein inhibitor, hat, peroxisome, trypanosoma, signaling protein
Biological source	Trypanosoma brucei brucei
Total number of polymer chains	1
Total formula weight	8851.03
Authors	Napolitano, V.,Dawidowski, M.,Kalel, V.C.,Fino, R.,Emmanouilidis, L.,Lenhart, D.,Ostertag, M.,Kaiser, M.,Kolonko, M.,Schilebs, W.,Maser, P.,Tetko, I.,Hadian, K.,Plettenburg, O.,Erdmann, R.,Sattler, M.,Popowicz, G.M.,Dubin, G. (deposition date: 2019-09-02, release date: 2020-01-01, Last modification date: 2020-02-05)
Primary citation	Dawidowski, M.,Kalel, V.C.,Napolitano, V.,Fino, R.,Schorpp, K.,Emmanouilidis, L.,Lenhart, D.,Ostertag, M.,Kaiser, M.,Kolonko, M.,Tippler, B.,Schliebs, W.,Dubin, G.,Maser, P.,Tetko, I.V.,Hadian, K.,Plettenburg, O.,Erdmann, R.,Sattler, M.,Popowicz, G.M. Structure-Activity Relationship in Pyrazolo[4,3-c]pyridines, First Inhibitors of PEX14-PEX5 Protein-Protein Interaction with Trypanocidal Activity. J.Med.Chem., 63:847-879, 2020 Cited by PubMed: 31860309 DOI: 10.1021/acs.jmedchem.9b01876 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.2 Å)

Structure validation