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Structure paper

TitleSmall-molecule binding and sensing with a designed protein family.
Journal, issue, pagesNat Commun, Vol. 17, Year 2026
Publish dateOct 23, 2023 (structure data deposition date)
AuthorsLee, G.R. / Pellock, S.J. / Norn, C. / Tischer, D. / Dauparas, J. / Anishchenko, I. / Mercer, J.A.M. / Kang, A. / Bera, A.K. / Nguyen, H. ...Lee, G.R. / Pellock, S.J. / Norn, C. / Tischer, D. / Dauparas, J. / Anishchenko, I. / Mercer, J.A.M. / Kang, A. / Bera, A.K. / Nguyen, H. / Brackenbrough, E. / Sankaran, B. / Goreshnik, I. / Vafeados, D. / Roullier, N. / Han, H.L. / Coventry, B. / Haddox, H.K. / Liu, D.R. / Yeh, A.H. / Baker, D.
External linksNat Commun / PubMed:41904144
MethodsX-ray diffraction
Resolution1.52 - 2.15 Å
Structure data

PDB-8uqf:
Crystal structure of designed cortisol-binding protein hcy129_mpnn5
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

PDB-8vez:
De novo design apixaban-binding protein: apx1049
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-8vfq:
De novo design apixaban-binding protein: apx1049
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-HCY:
(11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-GG2:
1-(4-METHOXYPHENYL)-7-OXO-6-[4-(2-OXOPIPERIDIN-1-YL)PHENYL]-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDINE-3-CARBOXAMIDE

Source
  • synthetic construct (others)
KeywordsDE NOVO PROTEIN / NTF2 / cortisol binding / protein design / deep learning / small-molecule-binding / de novo design / apixaban

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