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Structure paper

TitleDiscovery and selection of TMC114, a next generation HIV-1 protease inhibitor
Journal, issue, pagesJ. Med. Chem., Vol. 48, Page 1813-1822, Year 2005
Publish dateApr 27, 2004 (structure data deposition date)
AuthorsSurleraux, D.L. / Tahri, A. / Verschueren, W.G. / Pille, G.M. / de Kock, H.A. / Jonckers, T.H. / Peeters, A. / De Meyer, S. / Azijn, H. / Pauwels, R. ...Surleraux, D.L. / Tahri, A. / Verschueren, W.G. / Pille, G.M. / de Kock, H.A. / Jonckers, T.H. / Peeters, A. / De Meyer, S. / Azijn, H. / Pauwels, R. / de Bethune, M.P. / King, N.M. / Prabu-Jeyabalan, M. / Schiffer, C.A. / Wigerinck, P.B.
External linksJ. Med. Chem. / PubMed:15771427
MethodsX-ray diffraction
Resolution1.2 - 2.2 Å
Structure data

PDB-1t3r:
HIV protease wild-type in complex with TMC114 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-1t7i:
The structural and thermodynamic basis for the binding of TMC114, a next-generation HIV-1 protease inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 1.35 Å

PDB-1t7j:
crystal structure of inhibitor amprenavir in complex with a multi-drug resistant variant of HIV-1 protease (L63P/V82T/I84V)
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-PO4:
PHOSPHATE ION

ChemComp-017:
(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE / medication, antiretroviral*YM

ChemComp-HOH:
WATER

ChemComp-ACT:
ACETATE ION

ChemComp-478:
{3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER / protease inhibitor, medication*YM

Source
  • human immunodeficiency virus 1
KeywordsHYDROLASE / HIV-1 PROTEASE; DRUG RESISTANCE; THERMODYNAMICS; SUBSTRATE ENVELOPE / HIV-1 PROTEASE / DRUG RESITANCE / THERMODYNAMICS / SUBSTRATE ENVELOPE

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