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2jle

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     <text>to colour the structure by Evolutionary Conservation</text>
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-</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/chain_selection.php?pdb_ID=2ata ConSurf].
+</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=2jle ConSurf].
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Revision as of 07:58, 7 February 2016

NOVEL INDAZOLE NNRTIS CREATED USING MOLECULAR TEMPLATE HYBRIDIZATION BASED ON CRYSTALLOGRAPHIC OVERLAYS

spinqualitylabelsall models

2jle, resolution 2.90Å

Show:Asymmetric Unit Biological Assembly

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Structural highlights

2jle is a 2 chain structure with sequence from 9hiv1. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Ligands:
Resources:	FirstGlance, OCA, PDBe, RCSB, PDBsum

Evolutionary Conservation

Check, as determined by ConSurfDB. You may read the explanation of the method and the full data available from ConSurf.

Publication Abstract from PubMed

A major problem associated with non-nucleoside reverse transcriptase inhibitors (NNRTIs) for the treatment of HIV is their lack of resilience to mutations in the reverse transcriptase (RT) enzyme. Using structural overlays of the known inhibitors efavirenz and capravirine complexed in RT as a starting point, and structure-based drug design techniques, we have created a novel series of indazole NNRTIs that possess excellent metabolic stability and mutant resilience.

Novel indazole non-nucleoside reverse transcriptase inhibitors using molecular hybridization based on crystallographic overlays.,Jones LH, Allan G, Barba O, Burt C, Corbau R, Dupont T, Knochel T, Irving S, Middleton DS, Mowbray CE, Perros M, Ringrose H, Swain NA, Webster R, Westby M, Phillips C J Med Chem. 2009 Feb 26;52(4):1219-23. PMID:19175319^[1]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

References

↑ Jones LH, Allan G, Barba O, Burt C, Corbau R, Dupont T, Knochel T, Irving S, Middleton DS, Mowbray CE, Perros M, Ringrose H, Swain NA, Webster R, Westby M, Phillips C. Novel indazole non-nucleoside reverse transcriptase inhibitors using molecular hybridization based on crystallographic overlays. J Med Chem. 2009 Feb 26;52(4):1219-23. PMID:19175319 doi:10.1021/jm801322h

1 Structural highlights
2 Evolutionary Conservation
3 Publication Abstract from PubMed
4 See Also
5 References

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2jle

From Proteopedia

Revision as of 07:58, 7 February 2016

NOVEL INDAZOLE NNRTIS CREATED USING MOLECULAR TEMPLATE HYBRIDIZATION BASED ON CRYSTALLOGRAPHIC OVERLAYS

Structural highlights

Evolutionary Conservation

Publication Abstract from PubMed

See Also

References

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