Structure of PDB 5qbr Chain A Binding Site BS01

Receptor Information
>5qbr 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 IDDD4
InChIInChI=1S/C13H14FN3O2/c1-7-2-3-8(4-10(7)14)12-16-13(19-17-12)11-5-9(18)6-15-11/h2-4,9,11,15,18H,5-6H2,1H3/t9-,11-/m1/s1
InChIKeyUGTHZDBHYCLBLY-MWLCHTKSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1F)c2nc(on2)[C@H]3C[C@H](CN3)O
CACTVS 3.385Cc1ccc(cc1F)c2noc(n2)[CH]3C[CH](O)CN3
ACDLabs 12.01c1(cc(F)c(C)cc1)c2noc(n2)C3NCC(C3)O
OpenEye OEToolkits 2.0.6Cc1ccc(cc1F)c2nc(on2)C3CC(CN3)O
CACTVS 3.385Cc1ccc(cc1F)c2noc(n2)[C@H]3C[C@@H](O)CN3
FormulaC13 H14 F N3 O2
Name(3R,5R)-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
ChEMBL
DrugBank
ZINC
PDB chain5qbr Chain A Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5qbr Crystal structure of Endothiapepsin
Resolution1.418 Å
Binding residue
(original residue number in PDB)		D35 G37 Y79 D81 S83 S115 F116 D219 G221 T222
Binding residue
(residue number reindexed from 1)		D35 G37 Y79 D81 S83 S115 F116 D219 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:5qbr, PDBe:5qbr, PDBj:5qbr
PDBsum5qbr
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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