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TitleRoles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants
Journal, issue, pagesJ. Med. Chem., Vol. 47, Page 2550-2560, Year 2004
Publish dateJan 26, 2004 (structure data deposition date)
AuthorsDas, K. / Clark Jr., A.D. / Lewi, P. / Heeres, J. / Dejonge, M. / Koymans, L. / Vinkers, H. / Daeyaert, F. / Ludovici, D.W. / Kukla, M.J. ...Das, K. / Clark Jr., A.D. / Lewi, P. / Heeres, J. / Dejonge, M. / Koymans, L. / Vinkers, H. / Daeyaert, F. / Ludovici, D.W. / Kukla, M.J. / Decorte, B. / Kavash, R.W. / Ho, C.Y. / Ye, H. / Lichtenstein, M. / Andries, K. / Pauwles, R. / Debethune, M.-P. / Boyer, P.L. / Clark, P. / Hughes, S.H. / Janssen, P.A. / Arnold, E.
External linksJ. Med. Chem. / PubMed:15115397
MethodsX-ray diffraction
Resolution2.6 - 3 Å
Structure data

PDB-1s6p:
CRYSTAL STRUCTURE OF HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R100943
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

PDB-1s6q:
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R147681
Method: X-RAY DIFFRACTION / Resolution: 3 Å

PDB-1s9e:
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R129385
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-1s9g:
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R120394.
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-1suq:
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R185545
Method: X-RAY DIFFRACTION / Resolution: 3 Å

PDB-1sv5:
CRYSTAL STRUCTURE OF K103N MUTANT HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R165335
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-IET:
1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA

ChemComp-HOH:
WATER

ChemComp-TPB:
4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO]-BENZONITRILE

ChemComp-ADB:
4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE

ChemComp-ABZ:
4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE

ChemComp-185:
(6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL

ChemComp-65B:
4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE

Source
  • human immunodeficiency virus 1
KeywordsTRANSFERASE / REVERSE TRANSCRIPTASE / NNRTI / NONNUCLEOSIDE INHIBITOR / PROTEIN-INHIBITOR COMPLEX / AIDS / DRUG DESIGN / DRUG RESISTANCE / HIV / RT / R129385 / R120393

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