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TitleDe novo design of drug-binding proteins with predictable binding energy and specificity.
Journal, issue, pagesScience, Vol. 384, Page 106-112, Year 2024
Publish dateAug 1, 2023 (structure data deposition date)
AuthorsLu, L. / Gou, X. / Tan, S.K. / Mann, S.I. / Yang, H. / Zhong, X. / Gazgalis, D. / Valdiviezo, J. / Jo, H. / Wu, Y. ...Lu, L. / Gou, X. / Tan, S.K. / Mann, S.I. / Yang, H. / Zhong, X. / Gazgalis, D. / Valdiviezo, J. / Jo, H. / Wu, Y. / Diolaiti, M.E. / Ashworth, A. / Polizzi, N.F. / DeGrado, W.F.
External linksScience / PubMed:38574125
MethodsX-ray diffraction
Resolution1.29 - 1.61 Å
Structure data

PDB-8tn1:
De novo designed protein binds poly ADP ribose polymerase inhibitors (PARPi) - apo
Method: X-RAY DIFFRACTION / Resolution: 1.61 Å

PDB-8tn6:
De novo designed protein binds poly ADP ribose polymerase inhibitors (PARPi) - holo rucaparib
Method: X-RAY DIFFRACTION / Resolution: 1.36 Å

PDB-8tnb:
De novo designed protein binds poly ADP ribose polymerase inhibitors (PARPi) - holo mefuparib
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-8tnc:
De novo designed protein binds poly ADP ribose polymerase inhibitors (PARPi) - holo niraparib
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-8tnd:
De novo designed protein binds poly ADP ribose polymerase inhibitors (PARPi) - holo veliparib
Method: X-RAY DIFFRACTION / Resolution: 1.29 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-RPB:
Rucaparib / anticancer, inhibitor*YM


ChemComp, No image

ChemComp-IQM:
Unknown entry

ChemComp-3JD:
2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide / medication, anticancer*YM

ChemComp-78P:
(2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium / anticancer, inhibitor*YM

Source
  • synthetic construct (others)
KeywordsDE NOVO PROTEIN / drug binding / 4-helix bundle / de novo design / PARPi / mefuparib / veliparib

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