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Structure paper

TitleLong-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 55, Page 4924-4927, Year 2016
Publish dateOct 8, 2015 (structure data deposition date)
AuthorsGerlits, O. / Wymore, T. / Das, A. / Shen, C.H. / Parks, J.M. / Smith, J.C. / Weiss, K.L. / Keen, D.A. / Blakeley, M.P. / Louis, J.M. ...Gerlits, O. / Wymore, T. / Das, A. / Shen, C.H. / Parks, J.M. / Smith, J.C. / Weiss, K.L. / Keen, D.A. / Blakeley, M.P. / Louis, J.M. / Langan, P. / Weber, I.T. / Kovalevsky, A.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:26958828
MethodsX-ray diffraction / neutron diffraction
Resolution1.75 - 1.85 Å
Structure data

PDB-5e5j:
Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 6.0
Method: X-RAY DIFFRACTION / NEUTRON DIFFRACTION / Resolution: 1.85 Å

PDB-5e5k:
Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 4.3
Method: X-RAY DIFFRACTION / NEUTRON DIFFRACTION / Resolution: 1.75 Å

Chemicals

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*YM

ChemComp-DOD:
DEUTERATED WATER

Source
  • human immunodeficiency virus 1
  • human immunodeficiency virus type 1 group m subtype b
Keywordshydrolase/hydrolase inhibitor / protease HIV-1 drug resistant mutant inhibitor complex / hydrolase-hydrolase inhibitor complex / protease drug resistant mutant inhibitor complex

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