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Structure paper

TitleHIV-1 gp120 Antagonists Also Inhibit HIV-1 Reverse Transcriptase by Bridging the NNRTI and NRTI Sites.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 16530-16540, Year 2021
Publish dateFeb 12, 2021 (structure data deposition date)
AuthorsLosada, N. / Ruiz, F.X. / Curreli, F. / Gruber, K. / Pilch, A. / Das, K. / Debnath, A.K. / Arnold, E.
External linksJ. Med. Chem. / PubMed:34735153
MethodsX-ray diffraction
Resolution2.32 - 2.6 Å
Structure data

PDB-7lpw:
Crystal Structure of HIV-1 RT in Complex with NBD-14189
Method: X-RAY DIFFRACTION / Resolution: 2.32 Å

PDB-7lpx:
Crystal Structure of HIV-1 RT in Complex with NBD-14270
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

PDB-7lqu:
Crystal Structure of HIV-1 RT in Complex with NBD-14075
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-YBA:
~{N}-[(1~{S})-2-azanyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoranyl-4-(trifluoromethyl)phenyl]-1~{H}-pyrrole-2-carboxamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-YB7:
~{N}-[(1~{S})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)pyridin-2-yl]-1~{H}-pyrrole-2-carboxamide

ChemComp-YBD:
~{N}-[(1~{R})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloranyl-3-fluoranyl-phenyl)-1~{H}-pyrrole-2-carboxamide

Source
  • human immunodeficiency virus type 1
KeywordsTRANSFERASE/INHIBITOR / Human immunodeficiency virus 1 / non nucleotide-reverse transcriptase inhibitor / TRANSFERASE / TRANSFERASE-INHIBITOR complex

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