Structure of PDB 4an0 Chain A Binding Site BS01

Receptor Information
>4an0 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 ID2P6
InChIInChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1
InChIKeySPXFAUXQZWJGCJ-ROUUACIJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCCC(=O)N2CCCC2C(=O)N3CCCC3C#N
CACTVS 3.370O=C(CCCc1ccccc1)N2CCC[CH]2C(=O)N3CCC[CH]3C#N
ACDLabs 12.01O=C(N1C(C#N)CCC1)C3N(C(=O)CCCc2ccccc2)CCC3
CACTVS 3.370O=C(CCCc1ccccc1)N2CCC[C@H]2C(=O)N3CCC[C@H]3C#N
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C#N
FormulaC20 H25 N3 O2
Name(2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile
ChEMBLCHEMBL189620
DrugBank
ZINCZINC000013584669
PDB chain4an0 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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PDB4an0 Molecular dynamics, crystallography and mutagenesis studies on the substrate gating mechanism of prolyl oligopeptidase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F173 M235 G254 Y473 F476 S554 N555 A594 W595 R643 V644
Binding residue
(residue number reindexed from 1)		F173 M235 G254 Y473 F476 S554 N555 A594 W595 R643 V644
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.70,Ki=0.02nM
BindingDB: IC50=6nM,Ki=0.100000nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4an0, PDBe:4an0, PDBj:4an0
PDBsum4an0
PubMed22484394
UniProtP23687|PPCE_PIG Prolyl endopeptidase (Gene Name=PREP)

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