7QHZ

Crystal structure of KLK6 in complex with compound DKFZ917

Summary for 7QHZ

Entry DOI	10.2210/pdb7qhz/pdb
Descriptor	Kallikrein-6, (5~{R})-3-(4-carbamimidoylphenyl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide, GLYCEROL, ... (4 entities in total)
Functional Keywords	serine proteases, peptide binding protein
Biological source	Homo sapiens (human)
Total number of polymer chains	1
Total formula weight	24926.26
Authors	Jagtap, P.K.A.,Baumann, A.,Lohbeck, J.,Isak, D.,Miller, A.,Hennig, J. (deposition date: 2021-12-14, release date: 2022-11-23, Last modification date: 2024-10-09)
Primary citation	Baumann, A.,Isak, D.,Lohbeck, J.,Jagtap, P.K.A.,Hennig, J.,Miller, A.K. Scalable synthesis and structural characterization of reversible KLK6 inhibitors. Rsc Adv, 12:26989-26993, 2022 Cited by PubMed Abstract: Scalable asymmetric syntheses of two kallikrein-related protease 6 (KLK6) inhibitors are reported. The inhibitors are assembled by linking enantiomerically enriched fragments amide bond formation, followed by conversion of a cyano group to an amidine. One fragment, an amine, was prepared using the Ellman auxiliary, and a lack of clarity in the literature regarding the stereochemical outcome of this reaction was solved X-ray crystallographic analysis of two derivatives. Complexes of the inhibitors bound to human KLK6 were solved by X-ray crystallography, revealing the binding poses. PubMed: 36320846 DOI: 10.1039/d2ra04670a PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.5 Å)

Structure validation