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Structure paper

TitleStructure-Guided Optimization of 4-Chloro-Pyrazolopyridine Analogs for Covalent PREP Inhibition.
Journal, issue, pagesJ. Med. Chem., Year 2026
Publish dateAug 20, 2025 (structure data deposition date)
AuthorsThakur, K. / Fucci, I. / Pandian, J. / Suazo, K.F. / Monteiro, D.C.F. / Yoo, E.
External linksJ. Med. Chem. / PubMed:41512187
MethodsX-ray diffraction
Resolution1.41 - 2.01 Å
Structure data

PDB-9q5g:
Human prolyl endopeptidase (PREP) - apo form
Method: X-RAY DIFFRACTION / Resolution: 1.63 Å

PDB-9q5x:
Human prolyl endopeptidase (PREP) - complex with KT-2-74
Method: X-RAY DIFFRACTION / Resolution: 1.41 Å

PDB-9q5y:
Human prolyl endopeptidase (PREP) - complex with YX45
Method: X-RAY DIFFRACTION / Resolution: 1.49 Å

PDB-9q5z:
Human prolyl endopeptidase (PREP) - complex with KT-1-147
Method: X-RAY DIFFRACTION / Resolution: 1.41 Å

PDB-9q62:
Human prolyl endopeptidase (PREP) - complex with KT-2-108
Method: X-RAY DIFFRACTION / Resolution: 1.83 Å

PDB-9q64:
Human prolyl endopeptidase (PREP) - complex with KT-2-59
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

PDB-9q65:
Human prolyl endopeptidase (PREP) - complex with KT-2-75
Method: X-RAY DIFFRACTION / Resolution: 1.89 Å

PDB-9q66:
Human prolyl endopeptidase (PREP) - complex with JP-4-1-7
Method: X-RAY DIFFRACTION / Resolution: 2.01 Å

PDB-9q6j:
Human prolyl endopeptidase (PREP) - complex with KT-2-126
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-9q6k:
Human prolyl endopeptidase (PREP) - complex with JP-2-1-7
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-9q6l:
Human prolyl endopeptidase (PREP) - complex with KT-2-197
Method: X-RAY DIFFRACTION / Resolution: 1.66 Å

PDB-9q6x:
Human prolyl endopeptidase (PREP) - complex with KT-2-186
Method: X-RAY DIFFRACTION / Resolution: 1.66 Å

PDB-9xyk:
Human prolyl endopeptidase (PREP) - complex with JP-7-1-7
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-9xyl:
Human prolyl endopeptidase (PREP) - complex with S17092
Method: X-RAY DIFFRACTION / Resolution: 1.81 Å

PDB-9xzz:
Human prolyl endopeptidase (PREP) - complex with KYP2047
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-SCN:
THIOCYANATE ION

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-B3P:
2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM

ChemComp-HOH:
WATER

PDB-1cqt:
CRYSTAL STRUCTURE OF A TERNARY COMPLEX CONTAINING AN OCA-B PEPTIDE, THE OCT-1 POU DOMAIN, AND AN OCTAMER ELEMENT

PDB-1cqr:
CRYSTAL STRUCTURE OF THE STROMELYSIN CATALYTIC DOMAIN AT 2.0 A RESOLUTION

PDB-1cqs:
CRYSTAL STRUCTURE OF D103E MUTANT WITH EQUILENINEOF KSI IN PSEUDOMONAS PUTIDA

ChemComp-K:
Unknown entry

PDB-1cqq:
TYPE 2 RHINOVIRUS 3C PROTEASE WITH AG7088 INHIBITOR

PDB-1cqv:
CRYSTAL STRUCTURE OF STAPHYLOCOCCAL ENTEROTOXIN C2 AT 100K CRYSTALLIZED AT PH 5.0

PDB-1cqu:
SOLUTION STRUCTURE OF THE N-TERMINAL DOMAIN OF RIBOSOMAL PROTEIN L9

PDB-1cqp:
CRYSTAL STRUCTURE ANALYSIS OF THE COMPLEX LFA-1 (CD11A) I-DOMAIN / LOVASTATIN AT 2.6 A RESOLUTION

PDB-1cq0:
SOLUTION STRUCTURE OF A HUMAN HYPOCRETIN-2/OREXIN-B'SOLUTION STRUCTURE OF A HUMAN HYPOCRETIN-2/OREXIN-B '

PDB-1cqz:
CRYSTAL STRUCTURE OF MURINE SOLUBLE EPOXIDE HYDROLASE.

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

PDB-1cqy:
STARCH BINDING DOMAIN OF BACILLUS CEREUS BETA-AMYLASE

ChemComp-NA:
Unknown entry

PDB-1cq1:
Soluble Quinoprotein Glucose Dehydrogenase from Acinetobacter Calcoaceticus in Complex with PQQH2 and Glucose

PDB-1crl:
INSIGHTS INTO INTERFACIAL ACTIVATION FROM AN 'OPEN' STRUCTURE OF CANDIDA RUGOSA LIPASE

PDB-1crk:
MITOCHONDRIAL CREATINE KINASE

ChemComp-2P6:
(2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile

Source
  • homo sapiens (human)
KeywordsHYDROLASE / apo form / peptide cleavage / HYDROLASE/HYDROLASE INHIBITOR / inhibitor-bound / HYDROLASE-HYDROLASE INHIBITOR complex / HYDROLASE/INHIBITOR / HYDROLASE-INHIBITOR complex

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