2ykn | pdb_00002ykn

CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH A DIFLUOROMETHYLBENZOXAZOLE (DFMB) PYRIMIDINE THIOETHER DERIVATIVE, A NON-NUCLEOSIDE RT INHIBITOR (NNRTI)

spinqualitylabelsall models 2ykn, resolution 2.12Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 2ykn is a 2 chain structure with sequence from Human immunodeficiency virus type 1 bh10. Full crystallographic information is available from OCA. Ligands: CA, YKN Related: 2vg7, 1ajv, 1har, 1hps, 1t7k, 1d4j, 1r0a, 1hpz, 2vg6, 1hqe, 1qe1, 1npa, 1ajx, 1ebk, 1tvr, 1s6p, 1ikv, 1bqm, 1w5y, 1hos, 1ikw, 1s6q, 3hvt, 1ec1, 1ec0, 2xyf, 1t05, 1rvq, 1d4i, 1meu, 1s9g, 2be2, 1hnv, 1rvr, 1ikx, 1w5w, 1iky, 1qmc, 1n6q, 1d4h, 1rvn, 1hbv, 1htf, 1rtd, 1ec2, 2hmi, 1w5v, 1sv5, 2uy0, 1hmv, 2bbb, 1s9e, 2x4u, 1n5y, 1dlo, 1heg, 1rvp, 1rvl, 1dw6, 1eet, 1w5x, 1yt9, 2b6a, 1htg, 1hvu, 1ebw, 2ban, 1rdh, 2xye, 1eby, 1j5o, 1rvo, 1hvp, 1mes, 1ec3, 1hef, 1hih, 1hni, 1tv6, 1a9m, 1ebz, 2b5j, 1hys, 1met, 1t03, 1axa, 1mer, 1npw, 3tlh, 1suq, 2uxz, 1hvk, 1sbg, 1bqn, 1uwb, 2vg5, 1rvm, 1hte, 1hrh, 1npv, 1hqu, 2ykm Activity: Glucokinase, with EC number 2.7.1.2 Resources: FirstGlance, OCA, RCSB, PDBsum Publication Abstract from PubMed This paper reports the synthesis and antiviral properties of new difluoromethylbenzoxazole (DFMB) pyrimidine thioether derivatives as non-nucleoside HIV-1 reverse transcriptase inhibitors. By use of a combination of structural biology study and traditional medicinal chemistry, several members of this novel class were synthesized using a single electron transfer chain process (radical nucleophilic substitution, S(RN)1) and were found to be potent against wild-type HIV-1 reverse transcriptase, with low cytotoxicity but with moderate activity against drug-resistant strains. The most promising compound 24 showed a significant EC(50) value close to 6.4 nM against HIV-1 IIIB, a moderate EC(50) value close to 54 muM against an NNRTI resistant double mutant (K103N + Y181C), but an excellent selectivity index >15477 (CC(50) > 100 muM). Difluoromethylbenzoxazole Pyrimidine Thioether Derivatives: A Novel Class of Potent Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitors.,Boyer J, Arnoult E, Medebielle M, Guillemont J, Unge J, Jochmans D J Med Chem. 2011 Dec 8;54(23):7974-85. Epub 2011 Nov 4. PMID:22017513 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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