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Structure paper

TitleConformationally Restricted Macrocycles as Improved FKBP51 Inhibitors Enabled by Systematic Linker Derivatization.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 64, Page e202418511-e202418511, Year 2025
Publish dateSep 9, 2024 (structure data deposition date)
AuthorsSpiske, M. / Meyners, C. / Bauder, M. / Repity, M. / Brudy, C. / Sugiarto, W.O. / Achaq, H. / Geiger, T.M. / Hausch, F.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:39752587
MethodsX-ray diffraction
Resolution1.5 - 2.6 Å
Structure data

PDB-9gq2:
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(1,1)-(E)
Method: X-RAY DIFFRACTION / Resolution: 2.301 Å

PDB-9gq3:
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(1,4)-(E)
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-9gq4:
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(3,1)-(E)
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-9gq5:
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(2,2)-(E)
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-9gq6:
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(1,2)-H2
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

PDB-9gq7:
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(2,1)-(E)
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-9gq8:
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(2,2)-H2
Method: X-RAY DIFFRACTION / Resolution: 2.16 Å

PDB-9gq9:
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(2,2)-(Z)
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-9gqa:
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(2,2)-Diol-IV
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-9gqb:
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog p5(2,1)-Diol-II
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-9gqc:
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(6,4)-(E)
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-9gqd:
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(2,4)-(E)
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-9gqe:
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(2,4)-H2
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-9gqf:
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(2,3)-(E)
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-9gqg:
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(10,7)-(E)-OH
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-9gqh:
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(10,8)-(E)-OH
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-9gqi:
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(11,6)-(E)-OH
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-9gqj:
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(11,8)-(E)-OH
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-9gqk:
The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog m5(11,5)-(E)-OH
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

PDB-1in0:
YAJQ PROTEIN (HI1034)

ChemComp-HOH:
WATER

PDB-1in1:
NMR STRUCTURE OF HUMAN DNA LIGASE IIIALPHA BRCT DOMAIN

PDB-1in2:
Peptide Antagonist of IGFBP1, (i,i+7) Covalently Restrained Analog

PDB-1in3:
Peptide Antagonist of IGFBP1, (i,i+8) Covalently Restrained Analog

PDB-1in4:
THERMOTOGA MARITIMA RUVB HOLLIDAY JUNCTION BRANCH MIGRATION MOTOR

PDB-1in5:
THERMOGOTA MARITIMA RUVB A156S MUTANT

PDB-1in6:
THERMOTOGA MARITIMA RUVB K64R MUTANT

PDB-1in7:
THERMOTOGA MARITIMA RUVB R170A

PDB-1in8:
THERMOTOGA MARITIMA RUVB T158V

PDB-1in9:
Unknown entry

PDB-1ioa:
ARCELIN-5, A LECTIN-LIKE DEFENSE PROTEIN FROM PHASEOLUS VULGARIS

PDB-1iob:
INTERLEUKIN-1 BETA FROM JOINT X-RAY AND NMR REFINEMENT

PDB-1ioc:
CRYSTAL STRUCTURE OF MUTANT HUMAN LYSOZYME, EAEA-I56T

PDB-1iog:
INSULIN MUTANT A3 GLY,(B1, B10, B16, B27)GLU, DES-B30, NMR, 19 STRUCTURES

PDB-1ioh:
INSULIN MUTANT A8 HIS,(B1, B10, B16, B27)GLU, DES-B30, NMR, 26 STRUCTURES

PDB-1iof:
X-RAY CRYSTALLINE STRUCTURES OF PYRROLIDONE CARBOXYL PEPTIDASE FROM A HYPERTHERMOPHILE, PYROCOCCUS FURIOSUS, AND ITS CYS-FREE MUTANT

PDB-1iod:
CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN THE COAGULATION FACTOR X BINDING PROTEIN FROM SNAKE VENOM AND THE GLA DOMAIN OF FACTOR X

PDB-1ioe:
Human coagulation factor Xa in complex with M55532

Source
  • homo sapiens (human)
KeywordsISOMERASE / FKBP / Inhibitor / SAFIT / Macrocycle / Complex

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