4D8N

Human Kallikrein 6 Inhibitors with a para-Amidobenzylanmine P1 Group Carry a High Binding Efficiency

Summary for 4D8N

• Entry DOI: 10.2210/pdb4d8n/pdb
• Descriptor: Kallikrein-6, 2-{[4-(aminomethyl)phenyl]carbamoyl}-1-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-hydroxypyridinium (3 entities in total)
• Functional Keywords: human kallikrein 6, hk6, serine protease, protein-ligand complex, amidinothiophene, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Homo sapiens (human)
• Cellular location: Secreted: Q92876
• Total number of polymer chains: 1
• Total formula weight: 24832.17

Authors

Chen, X.,Xia, T.,Wang, R. (deposition date: 2012-01-11, release date: 2012-03-21, Last modification date: 2024-10-30)

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 Abstract: A series of hK6 inhibitors with a para-amidobenzylamine P1 group and a 2-hydroxybenzamide scaffold linker was discovered through virtual screening. The X-ray structure of hK6 complexed with compound 9b was determined to a resolution of 1.68Å. The tertiary folding of the hK6 complexed with the inhibitor is conserved relative to the structure of the apo-protein, whereas the interaction between hK6 and the inhibitor is consistent with both the SAR and the in silico model used in the virtual screening.

PubMed: 22386244
DOI: 10.1016/j.bmcl.2012.02.014

Experimental method

X-RAY DIFFRACTION (1.68 Å)