Structure of PDB 3muo Chain A Binding Site BS01

Receptor Information
>3muo Chain A (length=684) Species: 648 (Aeromonas caviae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LHYPVTRQGEQVDHYFGQAVADPYRWLEDDRSPETEAWVKAQNAVTQDYL
AQIPYRAAIKEKLAASWNYAKEGAPFWWGRYHYFFKNDGLQNQNVLWRQQ
EGKPAEVFLDPNTLSPDGTTALDQLSFSRDGRILAYSLSLAGSDWREIHL
MDVESKQPLETPLKDVKFSGISWLGNEGFFYSSYDKPDGSELSARTDQHK
VYFHRLGTAQEDDRLVFGAIPAQHHRYVGATVTEDQRFLLISAANSTSGN
RLYVKDLSQENAPLLTVQGDLDADVSLVDNKGSTLYLLTNRDAPNRRLVT
VDAANPGPAHWRDLIPERQQVLTVHSGSGYLFAEYMVDATARVEQFDYEG
KRVREVALPGLGSVSGFNGYWWDPALYFGFENYAQPPTLYRFEPKSGAIS
LYRASAAPFKPEDYVSEQRFYQSKDGTRVPLIISYRKGLKLDGSNPTILY
GYGGFDVSLTPSFSVSVANWLDLGGVYAVANLRGGGEYGQAWHLAGTQQN
KQNVFDDFIAAAEYLKAEGYTRTDRLAIRGGSNGGLLVGAVMTQRPDLMR
VALPAVGVLDMLRYHTFTAGTGWAYDYGTSADSEAMFDYLKGYSPLHNVR
PGVSYPSTMVTTADHDDRVVPAHSFKFAATLQADNAGPHPQLIRIETNAG
HGAGTPVAKLIEQSADIYAFTLYEMGYRELPRQP
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 chain3muo Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3muo Route of Substrate Entry in Prolyl Endopeptidase
Resolution1.95 Å
Binding residue
(original residue number in PDB)		T253 Y458 F461 S538 N539 W579 R624 V625
Binding residue
(residue number reindexed from 1)		T247 Y452 F455 S532 N533 W573 R618 V619
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y458 S538 D622 H657
Catalytic site (residue number reindexed from 1) Y452 S532 D616 H651
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:0016787 hydrolase activity
GO:0070012 oligopeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
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:3muo, PDBe:3muo, PDBj:3muo
PDBsum3muo
PubMed
UniProtQ9X6R4

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