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TitleStructural Characterization of BTK:PROTAC:cIAP Ternary Complexes: From Snapshots to Ensembles
Journal, issue, pagesNat. Chem. Biol., Year 2020
Publish dateMar 18, 2020 (structure data deposition date)
AuthorsCalabrese, M.F. / Schiemer, J.S. / Horst, R. / Meng, Y. / Montgomery, J. / Xu, Y. / Feng, X. / Borzilleri, K. / Uccello, D.P. / Leverett, C. ...Calabrese, M.F. / Schiemer, J.S. / Horst, R. / Meng, Y. / Montgomery, J. / Xu, Y. / Feng, X. / Borzilleri, K. / Uccello, D.P. / Leverett, C. / Brown, S. / Che, Y. / Brown, M.F. / Hayward, M.M. / Gilbert, A.M. / Noe, M.C.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution2.11 - 3.8 Å
Structure data

PDB-6w74:
Structure of cIAP with compound 15
Method: X-RAY DIFFRACTION / Resolution: 2.11 Å

PDB-6w7o:
Ternary complex structure - BTK cIAP compound 17
Method: X-RAY DIFFRACTION / Resolution: 2.17 Å

PDB-6w8i:
Ternary complex structure - BTK cIAP compound 15
Method: X-RAY DIFFRACTION / Resolution: 3.8 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-TKY:
14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate

ChemComp-HOH:
WATER

ChemComp-TL7:
[5-({[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)pyrazin-2-yl]methyl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate

Source
  • homo sapiens (human)
KeywordsLIGASE / cIAP E3 PROTAC / LIGASE/TRANSFERASE / LIGASE-TRANSFERASE complex

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