Structure of PDB 5sal Chain A Binding Site BS03

Receptor Information
>5sal 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 IDZS1
InChIInChI=1S/C8H7N3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,(H3,9,10,11)
InChIKeyRZVCEPSDYHAHLX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=NC(=N)c2ccccc12
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=NC2=N)N
OpenEye OEToolkits 2.0.7[H]/N=C\1/c2ccccc2C(=N1)N
ACDLabs 12.01N=C1N=C(N)c2ccccc12
FormulaC8 H7 N3
Name(1Z)-1-imino-1H-isoindol-3-amine
ChEMBLCHEMBL3185395
DrugBank
ZINCZINC000000388558
PDB chain5sal Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5sal Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Resolution1.0 Å
Binding residue
(original residue number in PDB)		C255 D279 G281 P282 C290
Binding residue
(residue number reindexed from 1)		C255 D279 G281 P282 C290
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:5sal, PDBe:5sal, PDBj:5sal
PDBsum5sal
PubMed34473087
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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