1C0T: Crystal Structure Of Hiv-1 Reverse Transcriptase In Complex With Bm+21.1326

We have determined the crystal structures of thiazoloisoindolinone non-nucleoside inhibitors in complex with HIV-1 reverse transcriptase to high-resolution limits of 2.7 A (BM +21.1326) and 2. 52 A (BM +50.0934). We find that the binding modes of this series of inhibitors closely resemble that of "two-ring" non-nucleoside reverse transcriptase inhibitors. The structures allow rationalization of stereochemical requirements, structure-activity data, and drug resistance data. Comparisons with our previous structures suggest modifications to the inhibitors that might improve resilience to drug-resistant mutant forms of reverse transcriptase. Comparison with earlier modeling studies reveals that the predicted overlap of thiazoloisoindolinones with TIBO was largely correct, while that with nevirapine was significantly different.
PDB ID: 1C0TDownload
MMDB ID: 13880
PDB Deposition Date: 1999/7/19
Updated in MMDB: 2014/11
Experimental Method:
x-ray diffraction
Resolution: 2.7  Å
Source Organism:
Similar Structures:
Biological Unit for 1C0T: dimeric; determined by author and by software (PISA)
Molecular Components in 1C0T
Label Count Molecule
Proteins (2 molecules)
Hiv-1 Reverse Transcriptase (A-chain)
Molecule annotation
Hiv-1 Reverse Transcriptase (B-chain)
Molecule annotation
Chemical (1 molecule)
* Click molecule labels to explore molecular sequence information.

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