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Structure paper

Title1,4-Pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile.
Journal, issue, pagesChemmedchem, Page e202400264-e202400264, Year 2024
Publish dateMar 27, 2024 (structure data deposition date)
AuthorsBuffa, V. / Meyners, C. / Sugiarto, W.O. / Bauder, M. / Gaali, S. / Hausch, F.
External linksChemmedchem / PubMed:38818693
MethodsX-ray diffraction
Resolution1.54 - 2.5 Å
Structure data

PDB-9eu6:
The FK1 domain of FKBP51 in complex with SAFit-analog 23j
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-9eu7:
The FK1 domain of FKBP51 in complex with SAFit-analog 15b
Method: X-RAY DIFFRACTION / Resolution: 2.21 Å

PDB-9eu8:
The FK1 domain of FKBP51 in complex with SAFit-analog 15h
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-9eu9:
The FK1 domain of FKBP51 in complex with SAFit-analog 15i
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-9eua:
The FK1 domain of FKBP51 in complex with SAFit-analog 23d
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-9eub:
The FK1 domain of FKBP51 in complex with SAFit-analog 24e
Method: X-RAY DIFFRACTION / Resolution: 2.0 Å

PDB-9euc:
The FK1 domain of FKBP51 in complex with SAFit-analog 23b
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-9eud:
The FK1 domain of FKBP51 in complex with SAFit-analog 23c
Method: X-RAY DIFFRACTION / Resolution: 2.022 Å

PDB-9eue:
The FK1 domain of FKBP51 in complex with SAFit-analog 23a
Method: X-RAY DIFFRACTION / Resolution: 2.0 Å

Chemicals

PDB-1h7u:
hPMS2-ATPgS

ChemComp-HOH:
WATER

PDB-1h7a:
Structural basis for allosteric substrate specificity regulation in class III ribonucleotide reductases: NRDD in complex with dATP

PDB-1h7b:
Structural basis for allosteric substrate specificity regulation in class III ribonucleotide reductases, native NRDD

PDB-1h7c:
human tubulin chaperone cofactor a

PDB-1h7d:
Solution structure of the 49 aa presequence of 5-ALAS

PDB-1h7e:
The structure of CMP:2-keto-3-deoxy-manno-octonic acid synthetase and of its complexes with substrates and substrate analogues, Apo-enzyme

PDB-1h7f:
The structure of CMP:2-keto-3-deoxy-manno-octonic acid synthetase and of its complexes with substrates and substrate analogues, CMP complex

PDB-1h7g:
The structure of CMP:2-keto-3-deoxy-manno-octonic acid synthetase and of its complexes with substrates and substrate analogues, CTP MG2+ complex

PDB-1h68:
sensory rhodopsin II

Source
  • homo sapiens (human)
KeywordsISOMERASE / FKBP51 / Inhibitor / Complex

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