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Structure paper

TitleCrystal structure of chemically synthesized HIV-1 protease and a ketomethylene isostere inhibitor based on the p2/NC cleavage site
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 18, Page 4554-4557, Year 2008
Publish dateJun 3, 2008 (structure data deposition date)
AuthorsTorbeev, V.Y. / Mandal, K. / Terechko, V.A. / Kent, S.B.H.
External linksBioorg. Med. Chem. Lett. / PubMed:18657969
MethodsX-ray diffraction
Resolution1.4 - 1.8 Å
Structure data

PDB-3dck:
X-ray structure of D25N chemical analogue of HIV-1 protease complexed with ketomethylene isostere inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3dcr:
X-ray structure of HIV-1 protease and hydrated form of ketomethylene isostere inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

Chemicals

ChemComp-KVI:
(2S)-2-{[(2R,5S)-5-{[(2S,3S)-2-{[(2S,3R)-2-(acetylamino)-3-hydroxybutanoyl]amino}-3-methylpentanoyl]amino}-2-butyl-4-oxononanoyl]amino}-N~1~-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide

ChemComp-HOH:
WATER

ChemComp-KVS:
N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide

KeywordsHYDROLASE/HYDROLASE INHIBITOR / HIV-1 protease / homodimer / beta-turns / beta-strand / HYDROLASE / HYDROLASE-HYDROLASE INHIBITOR complex / beta-turn

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