Structure of PDB 5qbe Chain A Binding Site BS01

Receptor Information
>5qbe 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 IDD8D
InChIInChI=1S/C14H24N2O3/c1-15-13(17)12(10-6-3-2-4-7-10)16-9-5-8-11(16)14(18)19/h10-12H,2-9H2,1H3,(H,15,17)(H,18,19)/t11-,12+/m0/s1
InChIKeyOCMCWMIWKWLBKH-NWDGAFQWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CNC(=O)[C@@H](C1CCCCC1)N2CCC[C@H]2C(=O)O
CACTVS 3.385CNC(=O)[C@@H](C1CCCCC1)N2CCC[C@H]2C(O)=O
CACTVS 3.385CNC(=O)[CH](C1CCCCC1)N2CCC[CH]2C(O)=O
OpenEye OEToolkits 2.0.6CNC(=O)C(C1CCCCC1)N2CCCC2C(=O)O
ACDLabs 12.01C1C(CCCC1)C(N2C(CCC2)C(O)=O)C(=O)NC
FormulaC14 H24 N2 O3
Name1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-L-proline
ChEMBL
DrugBank
ZINCZINC000078931370
PDB chain5qbe Chain A Residue 405 [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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PDB5qbe Crystal structure of Endothiapepsin
Resolution1.498 Å
Binding residue
(original residue number in PDB)		S62 S64 T65 A67 K68
Binding residue
(residue number reindexed from 1)		S62 S64 T65 A67 K68
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5qbe, PDBe:5qbe, PDBj:5qbe
PDBsum5qbe
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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