Structure of PDB 5sal Chain A Binding Site BS04

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 507 [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)		K142 K149 A150
Binding residue
(residue number reindexed from 1)		K142 K149 A150
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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