9xyl

Human prolyl endopeptidase (PREP) - complex with S17092

Method: X-RAY DIFFRACTION D_max: 235.2 Å Quality: REASONABLE

▼

1. Protein Identity and Related Structures Protein Identity & Related Structures

Prolyl endopeptidase

Homo sapiens

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain A； UniProt 1–710	Not recorded	A1CRK {(2S,3aS,7aS)-1-[(1R,2R)-2-phenylcyclopropane-1-carbonyl]octahydro-1H-indol-2-yl}(1,3-thiazolidin-3-yl)methanone × 1 GOL GLYCEROL × 4 SCN THIOCYANATE ION × 1 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.81 Å R-free 0.249
2	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain B； UniProt 1–710	Not recorded	A1CRK {(2S,3aS,7aS)-1-[(1R,2R)-2-phenylcyclopropane-1-carbonyl]octahydro-1H-indol-2-yl}(1,3-thiazolidin-3-yl)methanone × 1 GOL GLYCEROL × 3 SCN THIOCYANATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.81 Å R-free 0.249
3	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain C； UniProt 1–710	Not recorded	A1CRK {(2S,3aS,7aS)-1-[(1R,2R)-2-phenylcyclopropane-1-carbonyl]octahydro-1H-indol-2-yl}(1,3-thiazolidin-3-yl)methanone × 1 GOL GLYCEROL × 2 SCN THIOCYANATE ION × 2 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.81 Å R-free 0.249
4	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain D； UniProt 1–710	Not recorded	A1CRK {(2S,3aS,7aS)-1-[(1R,2R)-2-phenylcyclopropane-1-carbonyl]octahydro-1H-indol-2-yl}(1,3-thiazolidin-3-yl)methanone × 1 GOL GLYCEROL × 1 SCN THIOCYANATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.81 Å R-free 0.249
5	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain E； UniProt 1–710	Not recorded	A1CRK {(2S,3aS,7aS)-1-[(1R,2R)-2-phenylcyclopropane-1-carbonyl]octahydro-1H-indol-2-yl}(1,3-thiazolidin-3-yl)methanone × 1 GOL GLYCEROL × 2 SCN THIOCYANATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.81 Å R-free 0.249
6	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain F； UniProt 1–710	Not recorded	A1CRK {(2S,3aS,7aS)-1-[(1R,2R)-2-phenylcyclopropane-1-carbonyl]octahydro-1H-indol-2-yl}(1,3-thiazolidin-3-yl)methanone × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.81 Å R-free 0.249

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB	Difference from Current Entry 9XYL	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
3DDU Prolyl Oligopeptidase with GSK552 Deposited 2008-06-06	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 2–710（709 aa）	Not recorded	ACT ACETATE ION × 5 552 (6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 4.6；277 K；0 .2M NaoAc 4.6, 9% Peg 4000, VAPOR DIFFUSION, temperature 277K	Resolution 1.56 Å R-free 0.172
9Q5G Human prolyl endopeptidase (PREP) - apo form Deposited 2025-08-20	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–710（710 aa）	Not recorded	GOL GLYCEROL × 4 SCN THIOCYANATE ION × 4 PEG DI(HYDROXYETHYL)ETHER × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.63 Å R-free 0.200
9Q5G Human prolyl endopeptidase (PREP) - apo form Deposited 2025-08-20	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–710（710 aa）	Not recorded	GOL GLYCEROL × 5 SCN THIOCYANATE ION × 2 PEG DI(HYDROXYETHYL)ETHER × 3 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.63 Å R-free 0.200
9Q5G Human prolyl endopeptidase (PREP) - apo form Deposited 2025-08-20	Different ligand/ion Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 1–710（710 aa）	Not recorded	SCN THIOCYANATE ION × 2 PEG DI(HYDROXYETHYL)ETHER × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.63 Å R-free 0.200
9Q5X Human prolyl endopeptidase (PREP) - complex with KT-2-74 Deposited 2025-08-21	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–710（710 aa）	Not recorded	A1CQT 4-chloro-1,3-dimethyl-N-(2-{[3-oxo-3-(pyrrolidin-1-yl)propyl](3-phenylpropyl)amino}ethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 PEG DI(HYDROXYETHYL)ETHER × 3 SCN THIOCYANATE ION × 1 GOL GLYCEROL × 7	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.41 Å R-free 0.192
9Q5X Human prolyl endopeptidase (PREP) - complex with KT-2-74 Deposited 2025-08-21	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–710（710 aa）	Not recorded	A1CQT 4-chloro-1,3-dimethyl-N-(2-{[3-oxo-3-(pyrrolidin-1-yl)propyl](3-phenylpropyl)amino}ethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 PEG DI(HYDROXYETHYL)ETHER × 2 SCN THIOCYANATE ION × 3 GOL GLYCEROL × 6 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.41 Å R-free 0.192
9Q5X Human prolyl endopeptidase (PREP) - complex with KT-2-74 Deposited 2025-08-21	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 1–710（710 aa）	Not recorded	A1CQT 4-chloro-1,3-dimethyl-N-(2-{[3-oxo-3-(pyrrolidin-1-yl)propyl](3-phenylpropyl)amino}ethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 PEG DI(HYDROXYETHYL)ETHER × 3 SCN THIOCYANATE ION × 4 GOL GLYCEROL × 1 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.41 Å R-free 0.192
9Q5Y Human prolyl endopeptidase (PREP) - complex with YX45 Deposited 2025-08-21	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–710（710 aa）	Not recorded	B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1CQR 2-[4-chloro-1-(2-phenylethyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-1-(pyrrolidin-1-yl)ethan-1-one × 1 GOL GLYCEROL × 5 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.49 Å R-free 0.206
9Q5Y Human prolyl endopeptidase (PREP) - complex with YX45 Deposited 2025-08-21	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–710（710 aa）	Not recorded	A1CQR 2-[4-chloro-1-(2-phenylethyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-1-(pyrrolidin-1-yl)ethan-1-one × 1 GOL GLYCEROL × 9 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.49 Å R-free 0.206
9Q5Y Human prolyl endopeptidase (PREP) - complex with YX45 Deposited 2025-08-21	Different ligand/ion Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 1–710（710 aa）	Not recorded	A1CQR 2-[4-chloro-1-(2-phenylethyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-1-(pyrrolidin-1-yl)ethan-1-one × 1 GOL GLYCEROL × 6 PEG DI(HYDROXYETHYL)ETHER × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.49 Å R-free 0.206
9Q5Z Human prolyl endopeptidase (PREP) - complex with KT-1-147 Deposited 2025-08-21	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–710（710 aa）	Not recorded	GOL GLYCEROL × 8 PEG DI(HYDROXYETHYL)ETHER × 2 A1CQS 3-methyl-1-(2-phenylethyl)-N-[(pyridin-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 SCN THIOCYANATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.41 Å R-free 0.187
9Q5Z Human prolyl endopeptidase (PREP) - complex with KT-1-147 Deposited 2025-08-21	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–710（710 aa）	Not recorded	GOL GLYCEROL × 7 PEG DI(HYDROXYETHYL)ETHER × 1 A1CQS 3-methyl-1-(2-phenylethyl)-N-[(pyridin-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 SCN THIOCYANATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.41 Å R-free 0.187
9Q5Z Human prolyl endopeptidase (PREP) - complex with KT-1-147 Deposited 2025-08-21	Different ligand/ion Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 1–710（710 aa）	Not recorded	GOL GLYCEROL × 4 A1CQS 3-methyl-1-(2-phenylethyl)-N-[(pyridin-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 SCN THIOCYANATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.41 Å R-free 0.187
9Q62 Human prolyl endopeptidase (PREP) - complex with KT-2-108 Deposited 2025-08-21	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–710（710 aa）	Not recorded	K POTASSIUM ION × 1 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 A1CQQ 4-chloro-3-methyl-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1-(2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 SCN THIOCYANATE ION × 8 GOL GLYCEROL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.83 Å R-free 0.239
9Q62 Human prolyl endopeptidase (PREP) - complex with KT-2-108 Deposited 2025-08-21	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–710（710 aa）	Not recorded	K POTASSIUM ION × 1 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1CQQ 4-chloro-3-methyl-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1-(2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 SCN THIOCYANATE ION × 6 GOL GLYCEROL × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.83 Å R-free 0.239
9Q62 Human prolyl endopeptidase (PREP) - complex with KT-2-108 Deposited 2025-08-21	Different ligand/ion Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 1–710（710 aa）	Not recorded	K POTASSIUM ION × 1 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1CQQ 4-chloro-3-methyl-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1-(2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 SCN THIOCYANATE ION × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.83 Å R-free 0.239
9Q64 Human prolyl endopeptidase (PREP) - complex with KT-2-59 Deposited 2025-08-21	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–710（710 aa）	Not recorded	A1CQV 1,3-dimethyl-N-[(pyridin-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 GOL GLYCEROL × 3 SCN THIOCYANATE ION × 1 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.94 Å R-free 0.233
9Q64 Human prolyl endopeptidase (PREP) - complex with KT-2-59 Deposited 2025-08-21	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–710（710 aa）	Not recorded	A1CQV 1,3-dimethyl-N-[(pyridin-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 GOL GLYCEROL × 7 SCN THIOCYANATE ION × 2 PEG DI(HYDROXYETHYL)ETHER × 2 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.94 Å R-free 0.233
9Q64 Human prolyl endopeptidase (PREP) - complex with KT-2-59 Deposited 2025-08-21	Different ligand/ion Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 1–710（710 aa）	Not recorded	A1CQV 1,3-dimethyl-N-[(pyridin-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 GOL GLYCEROL × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.94 Å R-free 0.233
9Q65 Human prolyl endopeptidase (PREP) - complex with KT-2-75 Deposited 2025-08-21	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–710（710 aa）	Not recorded	A1CQU 4-chloro-1,3-dimethyl-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 GOL GLYCEROL × 5 SCN THIOCYANATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.89 Å R-free 0.295
9Q65 Human prolyl endopeptidase (PREP) - complex with KT-2-75 Deposited 2025-08-21	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 1–710（710 aa）	Not recorded	A1CQU 4-chloro-1,3-dimethyl-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 GOL GLYCEROL × 3 SCN THIOCYANATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.89 Å R-free 0.295
9Q65 Human prolyl endopeptidase (PREP) - complex with KT-2-75 Deposited 2025-08-21	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain F 1–710（710 aa）	Not recorded	A1CQU 4-chloro-1,3-dimethyl-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 SCN THIOCYANATE ION × 1 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.89 Å R-free 0.295
9Q66 Human prolyl endopeptidase (PREP) - complex with JP-4-1-7 Deposited 2025-08-21	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–710（710 aa）	Not recorded	A1CQP 4-chloro-1-(cyclohexylmethyl)-3-methyl-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 GOL GLYCEROL × 2 SCN THIOCYANATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 2.01 Å R-free 0.266
9Q66 Human prolyl endopeptidase (PREP) - complex with JP-4-1-7 Deposited 2025-08-21	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–710（710 aa）	Not recorded	A1CQP 4-chloro-1-(cyclohexylmethyl)-3-methyl-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 GOL GLYCEROL × 2 SCN THIOCYANATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 2.01 Å R-free 0.266
9Q66 Human prolyl endopeptidase (PREP) - complex with JP-4-1-7 Deposited 2025-08-21	Different ligand/ion Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 1–710（710 aa）	Not recorded	A1CQP 4-chloro-1-(cyclohexylmethyl)-3-methyl-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 GOL GLYCEROL × 1 SCN THIOCYANATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 2.01 Å R-free 0.266
9Q6J Human prolyl endopeptidase (PREP) - complex with KT-2-126 Deposited 2025-08-22	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–710（710 aa）	Not recorded	B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 A1CQ0 4-chloro-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3-phenyl-1-(2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 GOL GLYCEROL × 8 PEG DI(HYDROXYETHYL)ETHER × 2 SCN THIOCYANATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.75 Å R-free 0.226
9Q6J Human prolyl endopeptidase (PREP) - complex with KT-2-126 Deposited 2025-08-22	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–710（710 aa）	Not recorded	B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1CQ0 4-chloro-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3-phenyl-1-(2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 GOL GLYCEROL × 2 SCN THIOCYANATE ION × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.75 Å R-free 0.226
9Q6J Human prolyl endopeptidase (PREP) - complex with KT-2-126 Deposited 2025-08-22	Different ligand/ion Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 1–710（710 aa）	Not recorded	B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1CQ0 4-chloro-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3-phenyl-1-(2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 GOL GLYCEROL × 6 SCN THIOCYANATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.75 Å R-free 0.226
9Q6K Human prolyl endopeptidase (PREP) - complex with JP-2-1-7 Deposited 2025-08-22	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–710（710 aa）	Not recorded	A1CQZ 4-chloro-3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1-(2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 GOL GLYCEROL × 5 PEG DI(HYDROXYETHYL)ETHER × 1 SCN THIOCYANATE ION × 9	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.85 Å R-free 0.272
9Q6K Human prolyl endopeptidase (PREP) - complex with JP-2-1-7 Deposited 2025-08-22	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–710（710 aa）	Not recorded	A1CQZ 4-chloro-3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1-(2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 GOL GLYCEROL × 4 SCN THIOCYANATE ION × 8	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.85 Å R-free 0.272
9Q6K Human prolyl endopeptidase (PREP) - complex with JP-2-1-7 Deposited 2025-08-22	Different ligand/ion Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 1–710（710 aa）	Not recorded	A1CQZ 4-chloro-3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1-(2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 GOL GLYCEROL × 3 SCN THIOCYANATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.85 Å R-free 0.272
9Q6L Human prolyl endopeptidase (PREP) - complex with KT-2-197 Deposited 2025-08-22	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 1–710（710 aa）	Not recorded	SCN THIOCYANATE ION × 9 PEG DI(HYDROXYETHYL)ETHER × 6 GOL GLYCEROL × 12 DMS DIMETHYL SULFOXIDE × 3 A1CQY 3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1-[2-(pyridin-4-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.66 Å R-free 0.216
9Q6L Human prolyl endopeptidase (PREP) - complex with KT-2-197 Deposited 2025-08-22	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–710（710 aa）	Not recorded	SCN THIOCYANATE ION × 5 PEG DI(HYDROXYETHYL)ETHER × 2 GOL GLYCEROL × 9 DMS DIMETHYL SULFOXIDE × 1 A1CQY 3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1-[2-(pyridin-4-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.66 Å R-free 0.216
9Q6L Human prolyl endopeptidase (PREP) - complex with KT-2-197 Deposited 2025-08-22	Different ligand/ion Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–710（710 aa）	Not recorded	SCN THIOCYANATE ION × 4 PEG DI(HYDROXYETHYL)ETHER × 1 GOL GLYCEROL × 5 DMS DIMETHYL SULFOXIDE × 1 A1CQY 3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1-[2-(pyridin-4-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.66 Å R-free 0.216
9Q6X Human prolyl endopeptidase (PREP) - complex with KT-2-186 Deposited 2025-08-22	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 1–710（710 aa）	Not recorded	SCN THIOCYANATE ION × 10 PEG DI(HYDROXYETHYL)ETHER × 6 GOL GLYCEROL × 14 DMS DIMETHYL SULFOXIDE × 3 A1CQ1 4-chloro-3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1-[2-(pyridin-3-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.66 Å R-free 0.214
9Q6X Human prolyl endopeptidase (PREP) - complex with KT-2-186 Deposited 2025-08-22	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–710（710 aa）	Not recorded	SCN THIOCYANATE ION × 4 PEG DI(HYDROXYETHYL)ETHER × 2 GOL GLYCEROL × 9 DMS DIMETHYL SULFOXIDE × 1 A1CQ1 4-chloro-3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1-[2-(pyridin-3-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.66 Å R-free 0.214
9Q6X Human prolyl endopeptidase (PREP) - complex with KT-2-186 Deposited 2025-08-22	Different ligand/ion Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–710（710 aa）	Not recorded	SCN THIOCYANATE ION × 3 PEG DI(HYDROXYETHYL)ETHER × 2 GOL GLYCEROL × 4 DMS DIMETHYL SULFOXIDE × 1 A1CQ1 4-chloro-3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1-[2-(pyridin-3-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.66 Å R-free 0.214
9XYK Human prolyl endopeptidase (PREP) - complex with JP-7-1-7 Deposited 2025-08-26	Different ligand/ion Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 1–710（710 aa）	Not recorded	SCN THIOCYANATE ION × 9 PEG DI(HYDROXYETHYL)ETHER × 6 GOL GLYCEROL × 12 DMS DIMETHYL SULFOXIDE × 3 A1CRL 4-chloro-1-(2-cyclohexylethyl)-3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.73 Å R-free 0.255
9XYK Human prolyl endopeptidase (PREP) - complex with JP-7-1-7 Deposited 2025-08-26	Different ligand/ion Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–710（710 aa）	Not recorded	SCN THIOCYANATE ION × 5 PEG DI(HYDROXYETHYL)ETHER × 2 GOL GLYCEROL × 8 DMS DIMETHYL SULFOXIDE × 1 A1CRL 4-chloro-1-(2-cyclohexylethyl)-3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.73 Å R-free 0.255
9XYK Human prolyl endopeptidase (PREP) - complex with JP-7-1-7 Deposited 2025-08-26	Different ligand/ion Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–710（710 aa）	Not recorded	SCN THIOCYANATE ION × 4 PEG DI(HYDROXYETHYL)ETHER × 1 GOL GLYCEROL × 5 DMS DIMETHYL SULFOXIDE × 1 A1CRL 4-chloro-1-(2-cyclohexylethyl)-3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.73 Å R-free 0.255
9XZZ Human prolyl endopeptidase (PREP) - complex with KYP2047 Deposited 2025-08-28	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–710（710 aa）	Not recorded	2P6 (2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile × 1 GOL GLYCEROL × 7 SCN THIOCYANATE ION × 2 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；in 25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.58 Å R-free 0.200
9XZZ Human prolyl endopeptidase (PREP) - complex with KYP2047 Deposited 2025-08-28	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–710（710 aa）	Not recorded	2P6 (2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile × 1 GOL GLYCEROL × 5 SCN THIOCYANATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；in 25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.58 Å R-free 0.200
9XZZ Human prolyl endopeptidase (PREP) - complex with KYP2047 Deposited 2025-08-28	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 1–710（710 aa）	Not recorded	2P6 (2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile × 1 GOL GLYCEROL × 3 SCN THIOCYANATE ION × 3 B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；in 25-30% PEG 3350, 200 mM KSCN and 100 mM bis-tris propane pH 7.5	Resolution 1.58 Å R-free 0.200

15 other PDB entries and 43 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	PPCE_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 2–711； UniProt 1–710 Author chain B； PDBConstruct 2–711； UniProt 1–710 Author chain C； PDBConstruct 2–711； UniProt 1–710 Author chain D； PDBConstruct 2–711； UniProt 1–710 Author chain E； PDBConstruct 2–711； UniProt 1–710 Author chain F； PDBConstruct 2–711； UniProt 1–710

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

▼

2. Structure Basics 2. Structure Basics

Entry ID entry_id	9xyl
Deposition date deposition_date	2025-08-26
Structure title title	Human prolyl endopeptidase (PREP) - complex with S17092
Keywords keywords	inhibitor-bound, peptide cleavage, HYDROLASE; HYDROLASE
Experimental Method method	X-RAY DIFFRACTION

▼

3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	72.91 Å
Radius of gyration Rg (electron density) rg_electron	73.73 Å
Forward intensity I(0) i0	3168360000.00
Molecular weight molecular_weight	486410.0 kDa
Excluded volume excluded_volume	612120 Å³
Envelope volume envelope_volume	881170 Å³
Hydration-shell volume shell_volume	111240 Å³
Envelope diameter envelope_diameter	270.5 Å
Shell Rg shell_rg	61.23 Å
Envelope Rg envelope_rg	72.82 Å
Shape Rg shape_rg	73.69 Å
Total Rg total_rg	73.66 Å
Total atoms total_atoms	67703
Residues n_residues	4242
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

▼

4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	235.2 Å
Rg (real space) rg_real	72.53 Å
Rg uncertainty (real space) rg_real_error	1.75 Å
I(0) (real space) i0_real	3.1500e+09
I(0) uncertainty (real space) i0_real_error	6.3730e+07
Rg (reciprocal space) rg_reciprocal	70.26 Å
I(0) (reciprocal space) i0_reciprocal	3148000000.0000
Solution quality estimate total_estimate	0.6497
Solution quality rating solution_quality	REASONABLE a REASONABLE solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	67.2 Å
Skewness Skewness skewness	0.640
Kurtosis Kurtosis kurtosis	-0.048
Angular range angular_range	— – 0.1050 Å⁻¹
Current regularization parameter α current_alpha	0.0707
Highest regularization parameter α highest_alpha	100500000.0000
Real-space data points n_real_points	22
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.848; Stabil: 0.996; Sysdev: 0.020; Positv: 1.000; Valcen: 0.991; Smooth: 0.837

▶

5. Crystallography and Experiment 5. Crystallography & Experiment

▶

6. Entities and Polymers Entities & Polymers (7)

Entity 1 Entity 1 polymer

Description description	Prolyl endopeptidase
Molecular weight formula_weight	80851.4 kDa
EC 编号 ec_number	3.4.21.26
Source method src_method	man
Copy count entity_count	6

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B,C,D,E,F
Atom count atom_count	69507

GMLSLQYPDVYRDETAVQDYHGHKICDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIRGLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILSDDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTHDGKGMFYNSYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIREGCDPVNRLWYCDLQQESSGIAGILKWVKLIDNFEGEYDYVTNEGTVFTFKTNRQSPNYRVINIDFRDPEESKWKVLVPEHEKDVLEWIACVRSNFLVLCYLHDVKNILQLHDLTTGALLKTFPLDVGSIVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPRVFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISITPNYSVSRLIFVRHMGGILAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKEGYTSPKRLTINGGSNGGLLVAACANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYGCSDSKQHFEWLVKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSLKFIATLQYIVGRSRKQSNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNVDWIP

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
NCBI Class编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	{(2S,3aS,7aS)-1-[(1R,2R)-2-phenylcyclopropane-1-carbonyl]octahydro-1H-indol-2-yl}(1,3-thiazolidin-3-yl)methanone
Molecular weight formula_weight	384.5 kDa
Source method src_method	syn
Copy count entity_count	6

Entity 3 Entity 3 non-polymer

Description description	GLYCEROL
Molecular weight formula_weight	92.1 kDa
Source method src_method	syn
Copy count entity_count	12

Entity 4 Entity 4 non-polymer

Description description	THIOCYANATE ION
Molecular weight formula_weight	58.1 kDa
Source method src_method	syn
Copy count entity_count	7

Entity 5 Entity 5 non-polymer

Description description	DI(HYDROXYETHYL)ETHER
Molecular weight formula_weight	106.1 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 6 Entity 6 non-polymer

Description description	2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Molecular weight formula_weight	282.3 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 7 Entity 7 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	1747

▶

8. Citations (1)

▶

Unit-cell length a length_a	67.187 Å
Unit-cell length b length_b	105.735 Å
Unit-cell length c length_c	155.670 Å
Unit-cell angle α angle_alpha	81.78 °
Unit-cell angle β angle_beta	89.79 °
Unit-cell angle γ angle_gamma	89.70 °
Molecules per unit cell Z z_pdb	6

Space group space_group	P 1
Space-group number int_tables_number	1
Crystal system crystal_system	—

Resolution resolution	1.810 Å
Low-resolution limit resolution_low	29.680 Å
R factor r_factor	—
R_work r_work	0.1907
R_free r_free	0.2489

fit	/app/data/saxs_computation/xy/9xyl/9xyl.fit
pddf	/app/data/pr_computation/xy/9xyl/9xyl.pr.out
profile	/app/data/saxs_computation/xy/9xyl/9xyl.dat