3EKQ

Crystal structure of inhibitor saquinavir (SQV) in complex with multi-drug resistant HIV-1 protease (L63P/V82T/I84V) (referred to as ACT in paper)

Summary for 3EKQ

• Entry DOI: 10.2210/pdb3ekq/pdb
• Related: 3EKP 3EKT 3EKV 3EKW 3EKX 3EKY 3EL0 3EL4 3EL5 3EM3 3EM4 3EM6
• Related PRD ID: PRD_000454
• Descriptor: Protease, (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, PHOSPHATE ION, ... (4 entities in total)
• Functional Keywords: protease inhibitor, drug resistance, entropy enthalpy compensation, aids, hydrolase-hydrolase inhibitor complex, protease, hydrolase/hydrolase inhibitor
• Biological source: HIV-1 M:B_ARV2/SF2 (HIV-1)
• Cellular location: Gag-Pol polyprotein: Host cell membrane; Lipid-anchor. Matrix protein p17: Virion membrane; Lipid- anchor . Capsid protein p24: Virion . Nucleocapsid protein p7: Virion . Reverse transcriptase/ribonuclease H: Virion . Integrase: Virion : P03369
• Total number of polymer chains: 2
• Total formula weight: 22552.41

Authors

Prabu-Jeyabalan, M.,King, N.M.,Schiffer, C.A.,Nalivaika, E. (deposition date: 2008-09-19, release date: 2009-09-01, Last modification date: 2023-08-30)

• Primary citation: King, N.M.,Prabu-Jeyabalan, M.,Bandaranayake, R.M.,Nalam, M.N.,Nalivaika, E.A.,Ozen, A.,Yilmaz, N.K.,Schiffer, C.A.; Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease.; Acs Chem.Biol., 7:1536-1546, 2012; PubMed: 22712830; DOI: 10.1021/cb300191k

Experimental method

X-RAY DIFFRACTION (2.2 Å)