Structure of PDB 5sam Chain A Binding Site BS01

Receptor Information
>5sam 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 IDZS7
InChIInChI=1S/C8H6N2O/c9-7-5-3-1-2-4-6(5)8(11)10-7/h1-4H,(H2,9,10,11)
InChIKeyMMBYJYAFFGKUDC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=NC2=O)N
ACDLabs 12.01
CACTVS 3.385		NC1=NC(=O)c2ccccc12
FormulaC8 H6 N2 O
Name3-amino-1H-isoindol-1-one
ChEMBL
DrugBank
ZINCZINC000004528689
PDB chain5sam Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5sam Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		D35 Y79 D81 L125 D219 G221 T222
Binding residue
(residue number reindexed from 1)		D35 Y79 D81 L125 D219 G221 T222
Annotation score1
Enzymatic activity
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:5sam, PDBe:5sam, PDBj:5sam
PDBsum5sam
PubMed34473087
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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