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Structure paper

TitleCompensating enthalpic and entropic changes hinder binding affinity optimization.
Journal, issue, pagesChem. Biol. Drug Des., Vol. 69, Page 413-422, Year 2007
Publish dateApr 17, 2007 (structure data deposition date)
AuthorsLafont, V. / Armstrong, A.A. / Ohtaka, H. / Kiso, Y. / Mario Amzel, L. / Freire, E.
External linksChem. Biol. Drug Des. / PubMed:17581235
MethodsX-ray diffraction
Resolution1.45 - 1.9 Å
Structure data

PDB-2pk5:
Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I ) in Complex with KNI-10075
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-2pk6:
Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10033
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

Chemicals

ChemComp-075:
(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methyl

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-O33:
(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-

Source
  • human immunodeficiency virus 1
KeywordsHYDROLASE/HYDROLASE INHIBITOR / PROTEASE COMPLEX / Viral Protein / HYDROLASE-HYDROLASE INHIBITOR complex

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