Structure of PDB 4y41 Chain A Binding Site BS01

Receptor Information
>4y41 Chain A (length=330) Species: 5116 (Cryphonectria parasitica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTA
SEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLT
VTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKA
SLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTST
GYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGG
YVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGI
GINIFGDVALKAAFVVFNGATTPTLGFASK
Ligand information
Ligand ID46O
InChIInChI=1S/C12H15NO2/c1-2-10(13-5-1)9-3-4-11-12(8-9)15-7-6-14-11/h3-4,8,10,13H,1-2,5-7H2/t10-/m1/s1
InChIKeyLSNPFVDQLTUQCE-SNVBAGLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2c(cc1[C@H]3CCCN3)OCCO2
OpenEye OEToolkits 1.9.2c1cc2c(cc1C3CCCN3)OCCO2
CACTVS 3.385C1CN[C@H](C1)c2ccc3OCCOc3c2
CACTVS 3.385C1CN[CH](C1)c2ccc3OCCOc3c2
ACDLabs 12.01O1c2c(OCC1)cc(cc2)C3NCCC3
FormulaC12 H15 N O2
Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
ChEMBL
DrugBank
ZINCZINC000002534012
PDB chain4y41 Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4y41 A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
Resolution1.403 Å
Binding residue
(original residue number in PDB)		Y79 G80 D81 L125 G221 T222
Binding residue
(residue number reindexed from 1)		Y79 G80 D81 L125 G221 T222
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D35 S38 D40 W42 Y79 D219 T222
Catalytic site (residue number reindexed from 1) D35 S38 D40 W42 Y79 D219 T222
Enzyme Commision number 3.4.23.22: endothiapepsin.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:4y41, PDBe:4y41, PDBj:4y41
PDBsum4y41
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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