Structure of PDB 5dq5 Chain A Binding Site BS01

Receptor Information
>5dq5 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 ID5HS
InChIInChI=1S/C11H12N2O/c1-9-8-14-13-11(9)5-4-10-3-2-6-12-7-10/h2-3,6-8H,4-5H2,1H3
InChIKeyZUKCCHMCKBWNOY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2ncc(CCc1c(con1)C)cc2
CACTVS 3.385
OpenEye OEToolkits 1.9.2		Cc1conc1CCc2cccnc2
FormulaC11 H12 N2 O
Name3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine
ChEMBL
DrugBank
ZINCZINC000584905064
PDB chain5dq5 Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5dq5 A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
Resolution1.47 Å
Binding residue
(original residue number in PDB)		Y79 D81 G221
Binding residue
(residue number reindexed from 1)		Y79 D81 G221
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:5dq5, PDBe:5dq5, PDBj:5dq5
PDBsum5dq5
PubMed
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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