Structure of PDB 5uw6 Chain B Binding Site BS02

Receptor Information
>5uw6 Chain B (length=706) Species: 39387 (Gypsophila vaccaria) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATSGFSKPLHYPPVRRDETVVDDYFGVKVADPYRWLEDPNSEETKEFVDN
QEKLANSVLEECELIDKFKQKIIDFVNFPRCGVPFRRANKYFHFYNSGLQ
AQNVFQMQDDLDGKPEVLYDPNLREGGRSGLSLYSVSEDAKYFAFGIHSG
LTEWVTIKILKTEDRSYLPDTLEWVKFSPAIWTHDNKGFFYCPYPPAVNQ
EARYHFLGTDQSEDILLWRDLENPAHHLKCQITDDGKYFLLYILDGCDDA
NKVYCLDLTKLPNGLESSAPFMKLIDSFDASYTAIANDGSVFTFQTNKDA
PRKKLVRVDLNNPSVWTDLVPESKKDLLESAHAVNENQLILRYLSDVKHV
LEIRDLESGALQHRLPIDIGSVDGITARRRDSVVFFKFTSILTPGIVYQC
DLKNDPTQLKIFRESVVPDFDRSEFEVKQVFVPSKDGTKIPIFIAARKGI
SLDGSHPCEMHGYGGFGINMMPTFSASRIVFLKHLGGVFCLANIRGGGEY
GEEWHKAGFRDKKQNVFDDFISAAEYLISSGYTKARRVAIEGGSNGGLLV
AACINQRPDLFGCAEANCGVMDMLRFHKFTLGYLWTGDYGCSDKEEEFKW
LIKYSPIHNVRRPWEQPGNEETQYPATMILTADHDDRVVPLHSFKLLATM
QHVLCTSLEDSPQKNPIIARIQRKAAHYGRATMTQIAEVADRYGFMAKAL
EAPWID
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 chain5uw6 Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5uw6 Characterization of the macrocyclase involved in the biosynthesis of RiPP cyclic peptides in plants.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		H239 C259 Y481 F484 S562 N563 W603 R655 V656
Binding residue
(residue number reindexed from 1)		H227 C247 Y463 F466 S544 N545 W585 R637 V638
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H695
Catalytic site (residue number reindexed from 1) H677
Enzyme Commision number 3.4.21.-
3.4.21.26: prolyl oligopeptidase.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0008236 serine-type peptidase activity
GO:0046872 metal ion binding
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:5uw6, PDBe:5uw6, PDBj:5uw6
PDBsum5uw6
PubMed28584123
UniProtR4P353

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