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Structure paper

TitleHIV Integrase core domain in complex with inhibitor
Journal, issue, pagesTo Be Published
Publish dateMar 2, 2020 (structure data deposition date)
AuthorsGorman, M.A. / Parker, M.W.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.85 - 2.28 Å
Structure data

PDB-6w0u:
HIV Integrase core domain in complex with inhibitor 2-(2-ethynyl-5-methyl-1-benzofuran-3-yl)acetic acid
Method: X-RAY DIFFRACTION / Resolution: 2.19 Å

PDB-6wc8:
HIV Integrase core domain in complex with inhibitor 2-(5-(3-fluorophenyl)-2-(2-(thiophen-2-yl)ethynyl)-1- benzofuran-3-yl)ethanoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

PDB-6we7:
HIV Integrase core domain in complex with inhibitor 3-methyl-2-{5-methyl-2-[2-(thiophen-2-yl)ethynyl]-1- benzofuran-3-yl}butanoic acid
Method: X-RAY DIFFRACTION / Resolution: 2.28 Å

PDB-7l1p:
HIV Integrase Core domain (IN) in complex with dimer-spanning ligand
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-7l2y:
HIV Integrase core domain in complex with inhibitor 2-(5-(3-fluorophenyl)-2-(2-(thiophen-2-yl)ethynyl)-1- benzofuran-3-yl)ethanoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.982 Å

PDB-7sia:
HIV Integrase core domain in complex with inhibitor 2-[2-(2-{3-[(4-{2-[(3-{2-[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)formamido]ethyl}piperazin-1-yl)methyl]phenyl}ethynyl)-5-methyl-1-benzofuran-3-yl]acetic acid
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

Chemicals

ChemComp-S0Y:
2-(2-ethynyl-5-methyl-1-benzofuran-3-yl)ethanoic acid

ChemComp-SO4:
SULFATE ION

ChemComp-IOD:
IODIDE ION

ChemComp-HOH:
WATER

ChemComp-TQM:
{5-(3-fluorophenyl)-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}acetic acid

ChemComp-TXM:
(2S)-3-methyl-2-{5-methyl-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}butanoic acid

ChemComp-R2A:
(2-{[3-(4-{2-[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzene-1-carbonyl)amino]ethyl}piperazine-1-carbonyl)phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid

ChemComp-XHY:
4-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic acid

ChemComp-9I4:
(2-{[3-({4-[2-(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzamido)ethyl]piperazin-1-yl}methyl)phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid

Source
  • human immunodeficiency virus 1
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Inhibitor / HIV Integrase / TRANSFERASE-TRANSFERASE INHIBITOR complex / TRANSFERASE-TRANSFERASE INHIBITOR

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