3VFE

Virtual Screening and X-Ray Crystallography for Human Kallikrein 6 Inhibitors with an Amidinothiophene P1 Group

Summary for 3VFE

• Entry DOI: 10.2210/pdb3vfe/pdb
• Descriptor: Kallikrein-6, 4-{[(3R)-3-{[(7-methoxynaphthalen-2-yl)sulfonyl](thiophen-3-ylmethyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide (3 entities in total)
• Functional Keywords: human kallikrein 6, hk6, serine protease, protein-ligand complex, amidinothiophene, hydrolase
• Biological source: Homo sapiens (human)
• Cellular location: Secreted: Q92876
• Total number of polymer chains: 1
• Total formula weight: 24972.40

Authors

Chen, X.,Zhang, Y.,Xia, T.,Wang, R. (deposition date: 2012-01-09, release date: 2012-11-21, Last modification date: 2023-09-13)

• Primary citation: Liang, G.,Chen, X.,Aldous, S.,Pu, S.F.,Mehdi, S.,Powers, E.,Xia, T.,Wang, R.; Human kallikrein 6 inhibitors with a para-amidobenzylanmine P1 group identified through virtual screening.; Bioorg.Med.Chem.Lett., 22:2450-2455, 2012; PubMed: 22386244; DOI: 10.1016/j.bmcl.2012.02.014

Experimental method

X-RAY DIFFRACTION (1.88 Å)