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TitleLarge Library Docking and Biophysical Analysis of Small-Molecule TMPRSS2 Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 68, Page 19893-19907, Year 2025
Publish dateNov 16, 2023 (structure data deposition date)
AuthorsFraser, B.J. / Young, N.J. / Bender, B.J. / Gahbauer, S. / Ilyassov, O. / Wilson, R.P. / Li, Y. / Seitova, A. / Lourenco, A.L. / Chung, D.H. ...Fraser, B.J. / Young, N.J. / Bender, B.J. / Gahbauer, S. / Ilyassov, O. / Wilson, R.P. / Li, Y. / Seitova, A. / Lourenco, A.L. / Chung, D.H. / Bardine, C. / Benard, F. / Shoichet, B.K. / Craik, C.S. / Arrowsmith, C.H.
External linksJ. Med. Chem. / PubMed:40973081
MethodsX-ray diffraction
Resolution1.58 - 2.19 Å
Structure data

PDB-8v04:
High resolution TMPRSS2 structure following acylation by nafamostat
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-8v1f:
TMPRSS2 complexed with the noncovalent inhibitor 6-amidino-2-napthol
Method: X-RAY DIFFRACTION / Resolution: 2.19 Å

PDB-9e83:
TMPRSS2 crystal structure following acylation by UCSF_157
Method: X-RAY DIFFRACTION / Resolution: 2.07 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-UNX:
Unknown entry

ChemComp-GBS:
4-carbamimidamidobenzoic acid / anticancer, anticoagulant, antivirus, protease inhibitor*YM

ChemComp-CIT:
CITRIC ACID

ChemComp-CA:
Unknown entry

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-HOH:
WATER

ChemComp-TAM:
TRIS(HYDROXYETHYL)AMINOMETHANE / pH buffer*YM

ChemComp-7R8:
6-oxidanylnaphthalene-2-carboximidamide

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-VU4:
4-(2-aminoethyl)benzoic acid

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Inhibitor complex / protease / viral entry / Structural Genomics / Structural Genomics Consortium / SGC / HYDROLASE / HYDROLASE-HYDROLASE INHIBITOR complex / trypsin-like serine protease / antiviral target

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