4BDY
PFV intasome with inhibitor XZ-89
Summary for 4BDY
| Entry DOI | 10.2210/pdb4bdy/pdb |
| Related | 2X6N 2X6S 2X74 2X78 4BAC 4BDZ 4BE0 4BE1 4BE2 |
| Descriptor | INTEGRASE, 19 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (NON-TRANSFERRED STRAND), 17 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (TRANSFERRED STRAND), ... (9 entities in total) |
| Functional Keywords | transferase-dna complex, protein-dna complex, dna integration, endonuclease, metal-binding, multifunctional enzyme, nuclease, nucleotidyltransferase, transferase, viral nucleoprotein, virion, dna-binding, zinc binding, hhcc motif, recombination, inhibitor, recombination-inhibitor-dna complex, transferase/dna |
| Biological source | HUMAN SPUMARETROVIRUS More |
| Total number of polymer chains | 4 |
| Total formula weight | 101127.95 |
| Authors | Hare, S.,Cherepanov, P. (deposition date: 2012-10-08, release date: 2012-10-31, Last modification date: 2023-12-20) |
| Primary citation | Metifiot, M.,Maddali, K.,Johnson, B.C.,Hare, S.,Smith, S.J.,Zhao, X.Z.,Marchand, C.,Burke, T.R.,Hughes, S.H.,Cherepanov, P.,Pommier, Y. Activities, Crystal Structures and Molecular Dynamics of Dihydro-1H-Isoindole Derivatives, Inhibitors of HIV-1 Integrase. Acs Chem.Biol., 8:209-, 2013 Cited by PubMed Abstract: On the basis of a series of lactam and phthalimide derivatives that inhibit HIV-1 integrase, we developed a new molecule, XZ-259, with biochemical and antiviral activities comparable to raltegravir. We determined the crystal structures of XZ-259 and four other derivatives in complex with the prototype foamy virus intasome. The compounds bind at the integrase-Mg(2+)-DNA interface of the integrase active site. In biochemical and antiviral assays, XZ-259 inhibits raltegravir-resistant HIV-1 integrases harboring the Y143R mutation. Molecular modeling is also presented suggesting that XZ-259 can bind in the HIV-1 intasome with its dimethyl sulfonamide group adopting two opposite orientations. Molecular dynamics analyses of the HIV-1 intasome highlight the importance of the viral DNA in drug potency. PubMed: 23075516DOI: 10.1021/CB300471N PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.52 Å) |
Structure validation
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