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Structure paper

TitleHydrophobic core flexibility modulates enzyme activity in HIV-1 protease.
Journal, issue, pagesJ. Am. Chem. Soc., Vol. 134, Page 4163-4168, Year 2012
Publish dateFeb 15, 2012 (structure data deposition date)
AuthorsMittal, S. / Cai, Y. / Nalam, M.N. / Bolon, D.N. / Schiffer, C.A.
External linksJ. Am. Chem. Soc. / PubMed:22295904
MethodsX-ray diffraction
Resolution1.3 - 2.79 Å
Structure data

PDB-4dqb:
Crystal Structure of wild-type HIV-1 Protease in Complex with DRV
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-4dqc:
Crystal Structure of (G16C/L38C) HIV-1 Protease in Complex with DRV
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

PDB-4dqe:
Crystal Structure of (G16C/L38C) HIV-1 Protease in Complex with DRV
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-4dqf:
Crystal Structure of (G16A/L38A) HIV-1 Protease in Complex with DRV
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-4dqg:
Crystal Structure of apo(G16C/L38C) HIV-1 Protease
Method: X-RAY DIFFRACTION / Resolution: 2.79 Å

PDB-4dqh:
Crystal Structure of (R14C/E65C) HIV-1 Protease in complex with DRV
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

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-PO4:
PHOSPHATE ION

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-HOH:
WATER

ChemComp-GOL:
GLYCEROL

ChemComp-ACT:
ACETATE ION

ChemComp-SO4:
SULFATE ION

ChemComp-HGU:
N-HYDROXYGUANIDINE

ChemComp-OXY:
OXYGEN MOLECULE

Source
  • human immunodeficiency virus 1
KeywordsHYDROLASE/HYDROLASE INHIBITOR / HIV-1 protease / drug resistance / drug design / Protease inhibitors / AIDS / Aspartyl protease / HYDROLASE / HYDROLASE-HYDROLASE INHIBITOR complex

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