7QI0

Crystal structure of KLK6 in complex with compound DKFZ918

Summary for 7QI0

• Entry DOI: 10.2210/pdb7qi0/pdb
• Descriptor: Kallikrein-6, (5~{R})-3-(6-carbamimidoylpyridin-3-yl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide (3 entities in total)
• Functional Keywords: serine proteases, peptide binding protein
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 2
• Total formula weight: 49670.31

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: 2024-11-13)

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

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

Experimental method

X-RAY DIFFRACTION (1.88 Å)