Structure of PDB 1qfs Chain A Binding Site BS01

Receptor Information
>1qfs Chain A (length=710) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLSFQYPDVYRDETAIQDYHGHKVCDPYAWLEDPDSEQTKAFVEAQNKIT
VPFLEQCPIRGLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVL
YVQDSLEGEARVFLDPNILSDDGTVALRGYAFSEDGEYFAYGLSASGSDW
VTIKFMKVDGAKELPDVLERVKFSCMAWTHDGKGMFYNAYPQQDGKSDGT
ETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLS
IREGCDPVNRLWYCDLQQESNGITGILKWVKLIDNFEGEYDYVTNEGTVF
TFKTNRHSPNYRLINIDFTDPEESKWKVLVPEHEKDVLEWVACVRSNFLV
LCYLHDVKNTLQLHDLATGALLKIFPLEVGSVVGYSGQKKDTEIFYQFTS
FLSPGIIYHCDLTKEELEPRVFREVTVKGIDASDYQTVQIFYPSKDGTKI
PMFIVHKKGIKLDGSHPAFLYGYGGFNISITPNYSVSRLIFVRHMGGVLA
VANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKEGYTSPKRLTI
NGGSNGGLLVATCANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYG
CSDSKQHFEWLIKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSL
KFIATLQYIVGRSRKQNNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFI
ARCLNIDWIP
Ligand information
Ligand IDZPR
InChIInChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1
InChIKeyORZXYSPOAVJYRU-HOTGVXAUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)COC(=O)N2CCCC2C(=O)N3CCCC3C=O
CACTVS 3.341O=C[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)OCc3ccccc3
CACTVS 3.341O=C[CH]1CCCN1C(=O)[CH]2CCCN2C(=O)OCc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)COC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C=O
ACDLabs 10.04O=C(N1C(C=O)CCC1)C3N(C(=O)OCc2ccccc2)CCC3
FormulaC18 H22 N2 O4
NameN-BENZYLOXYCARBONYL-L-PROLYL-L-PROLINAL;
Z-PRO-PROLINAL
ChEMBLCHEMBL79993
DrugBankDB03535
ZINCZINC000003803443
PDB chain1qfs Chain A Residue 791 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1qfs Prolyl oligopeptidase: an unusual beta-propeller domain regulates proteolysis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M235 Y473 F476 S554 N555 A594 W595 R643 V644
Binding residue
(residue number reindexed from 1)		M235 Y473 F476 S554 N555 A594 W595 R643 V644
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.48,IC50=0.33nM
BindingDB: IC50=0.33nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y473 S554 D641 H680
Catalytic site (residue number reindexed from 1) Y473 S554 D641 H680
Enzyme Commision number 3.4.21.26: prolyl oligopeptidase.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0008236 serine-type peptidase activity
GO:0070012 oligopeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1qfs, PDBe:1qfs, PDBj:1qfs
PDBsum1qfs
PubMed9695945
UniProtP23687|PPCE_PIG Prolyl endopeptidase (Gene Name=PREP)

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