Structure of PDB 5rc8 Chain A Binding Site BS01

Receptor Information
>5rc8 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 IDRCV
InChIInChI=1S/C10H13NO3/c1-13-10(12)7-14-9-4-2-3-8(5-9)6-11/h2-5H,6-7,11H2,1H3
InChIKeyHUXMCFLTUUEWMA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1ccc(CN)cc1OCC(=O)OC
CACTVS 3.385COC(=O)COc1cccc(CN)c1
OpenEye OEToolkits 2.0.6COC(=O)COc1cccc(c1)CN
FormulaC10 H13 N O3
Namemethyl [3-(aminomethyl)phenoxy]acetate
ChEMBL
DrugBank
ZINCZINC000019722807
PDB chain5rc8 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5rc8 F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Resolution1.04 Å
Binding residue
(original residue number in PDB)		D81 G221 T222 T223 Y226
Binding residue
(residue number reindexed from 1)		D81 G221 T222 T223 Y226
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:5rc8, PDBe:5rc8, PDBj:5rc8
PDBsum5rc8
PubMed32413289
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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