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Structure paper

TitleProbing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography.
Journal, issue, pagesActa Crystallogr D Struct Biol, Vol. 78, Page 964-974, Year 2022
Publish dateDec 20, 2021 (structure data deposition date)
AuthorsHuang, C.Y. / Aumonier, S. / Engilberge, S. / Eris, D. / Smith, K.M.L. / Leonarski, F. / Wojdyla, J.A. / Beale, J.H. / Buntschu, D. / Pauluhn, A. ...Huang, C.Y. / Aumonier, S. / Engilberge, S. / Eris, D. / Smith, K.M.L. / Leonarski, F. / Wojdyla, J.A. / Beale, J.H. / Buntschu, D. / Pauluhn, A. / Sharpe, M.E. / Metz, A. / Olieric, V. / Wang, M.
External linksActa Crystallogr D Struct Biol / PubMed:35916221
MethodsX-ray diffraction
Resolution1.39 - 1.81 Å
Structure data

PDB-7qlt:
Endothiapepsin in complex with ligand TL00150 in 10% DMSO at 100K
Method: X-RAY DIFFRACTION / Resolution: 1.39 Å

PDB-7qlu:
Endothiapepsin apo at 100K
Method: X-RAY DIFFRACTION / Resolution: 1.41 Å

PDB-7qlv:
Endothiapepsin in 5% DMSO at 100 K
Method: X-RAY DIFFRACTION / Resolution: 1.41 Å

PDB-7qlw:
Endothiapepsin in 10% DMSO at 100 K
Method: X-RAY DIFFRACTION / Resolution: 1.41 Å

PDB-7qlx:
Endothiapepsin in 20% DMSO at 100 K
Method: X-RAY DIFFRACTION / Resolution: 1.39 Å

PDB-7qly:
Endothiapepsin apo at 298K
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qlz:
Endothiapepsin in 5% DMSO at 298 K
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qm0:
Endothiapepsin in 10% DMSO at 298 K
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qm1:
Endothiapepsin in 20% DMSO at 298 K
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qm3:
Endothiapepsin in complex with compound TL00150 in 5% DMSO at 298 K
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qm4:
Endothiapepsin in complex with compound TL00150 in 8% DMSO at 298 K
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qm5:
Endothiapepsin in complex with compound TL00150 in 10% DMSO at 298 K
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qm6:
Endothiapepsin in complex with compound TL00150 in 15% DMSO at 298 K
Method: X-RAY DIFFRACTION / Resolution: 1.81 Å

PDB-7qm7:
Endothiapepsin in complex with compound TL00150 in 20% DMSO at 298 K
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qm8:
Endothiapepsin in complex with compound TL00150 in 40% DMSO at 298 K
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qm9:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 1)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qma:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 2)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qmb:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 3)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qmc:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 4)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qmd:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 5)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qme:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 6)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qmf:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 7)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qmg:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 8)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qmh:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 9)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qmi:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 10)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qmj:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 11)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qmk:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 12)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qml:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 13)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qmm:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 14)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qmn:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 15)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qmo:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 16)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qmp:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 17)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qmq:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 18)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qmr:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 1)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qms:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 2)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qmt:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 3)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qmu:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 4)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qmv:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 5)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qmw:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 6)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qmx:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 7)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qmy:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 8)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qmz:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 9)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qn0:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 10)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qn1:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 11)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qn2:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 12)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qn3:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 13)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7qn4:
Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 14)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

Chemicals

ChemComp-PG5:
1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE

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

ChemComp-U1H:
[4-(trifluoromethyl)phenyl]methanamine

ChemComp-HOH:
WATER

Source
  • cryphonectria parasitica (chestnut blight fungus)
KeywordsHYDROLASE / Endopeptidase

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