I84V HIV-1 protease in complex with a pyrrolidine diester

Summary for 3BC4

Descriptorprotease, 2-aminoethyl naphthalen-1-ylacetate, DIMETHYL SULFOXIDE, ... (4 entities in total)
Functional Keywordsprotein-ligand complex, aids, aspartyl protease, capsid maturation, core protein, cytoplasm, dna integration, dna recombination, dna-directed dna polymerase, endonuclease, hydrolase, lipoprotein, magnesium, membrane, metal-binding, multifunctional enzyme, myristate, nuclease, nucleotidyltransferase, nucleus, phosphoprotein, protease, rna-binding, rna-directed dna polymerase, transferase, viral nucleoprotein, virion, zinc, zinc-finger
Biological sourceHuman immunodeficiency virus type 1 (Viruses)
Cellular locationMatrix protein p17: Virion (Potential). Capsid protein p24: Virion (Potential). Nucleocapsid protein p7: Virion (Potential). Reverse transcriptase/ribonuclease H: Virion (Potential). Integrase: Virion (Potential) P03367
Total number of polymer chains1
Total molecular weight11326.41
Boettcher, J.,Blum, A.,Heine, A.,Diederich, W.E.,Klebe, G. (deposition date: 2007-11-12, release date: 2008-09-02, Last modification date: 2011-07-13)
Primary citation
Blum, A.,Heine, A.,Diederich, W.E.,Klebe, G.
Targeting the open-flap conformation of HIV-1 protease with pyrrolidine-based inhibitors
Chemmedchem, 3:1337-1344, 2008
PubMed: 18720485 (PDB entries with the same primary citation)
DOI: 10.1002/cmdc.200800113
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.19170 3.7% 1.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
PDB entries from 2020-10-28