3DCK
X-ray structure of D25N chemical analogue of HIV-1 protease complexed with ketomethylene isostere inhibitor
Summary for 3DCK
| Entry DOI | 10.2210/pdb3dck/pdb |
| Related | 3DCR |
| Related PRD ID | PRD_001174 |
| Descriptor | Chemical analogue HIV-1 protease, (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 (3 entities in total) |
| Functional Keywords | hiv-1 protease, homodimer, beta-turns, beta-strand, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor |
| Total number of polymer chains | 2 |
| Total formula weight | 22302.25 |
| Authors | Torbeev, V.Y.,Mandal, K.,Terechko, V.A.,Kent, S.B.H. (deposition date: 2008-06-03, release date: 2008-08-19, Last modification date: 2024-03-20) |
| Primary citation | Torbeev, V.Y.,Mandal, K.,Terechko, V.A.,Kent, S.B.H. Crystal structure of chemically synthesized HIV-1 protease and a ketomethylene isostere inhibitor based on the p2/NC cleavage site Bioorg.Med.Chem.Lett., 18:4554-4557, 2008 Cited by PubMed Abstract: Here we report the X-ray structures of chemically synthesized HIV-1 protease and the inactive [D25N]HIV-1 protease complexed with the ketomethylene isostere inhibitor Ac-Thr-Ile-Nle psi[CO-CH(2)]Nle-Gln-Arg.amide at 1.4 and 1.8A resolution, respectively. In complex with the active enzyme, the keto-group was found to be converted into the hydrated gem-diol, while the structure of the complex with the inactive D25N enzyme revealed an intact keto-group. These data support the general acid-general base mechanism for HIV-1 protease catalysis. PubMed: 18657969DOI: 10.1016/j.bmcl.2008.07.039 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.8 Å) |
Structure validation
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