Structure of PDB 5san Chain A Binding Site BS01

Receptor Information
>5san 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 IDZSA
InChIInChI=1S/C9H10N6/c10-7-5-3-1-2-4-6(5)8(13-7)14-15-9(11)12/h1-4H,(H2,10,13,14)(H4,11,12,15)
InChIKeyMMCURALNZRAPHY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N=C(N)N\N=C1/N=C(N)c2ccccc21
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=NC2=NNC(=N)N)N
OpenEye OEToolkits 2.0.7c1ccc\2c(c1)C(=N/C2=N\NC(=N)N)N
CACTVS 3.385NC(=N)N/N=C/1N=C(N)c2ccccc/12
CACTVS 3.385NC(=N)NN=C1N=C(N)c2ccccc12
FormulaC9 H10 N6
Name(2Z)-2-(3-amino-1H-isoindol-1-ylidene)hydrazine-1-carboximidamide
ChEMBL
DrugBank
ZINCZINC000013571731
PDB chain5san 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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PDB5san Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Resolution0.94 Å
Binding residue
(original residue number in PDB)		D15 D33 I122
Binding residue
(residue number reindexed from 1)		D15 D33 I122
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:5san, PDBe:5san, PDBj:5san
PDBsum5san
PubMed34473087
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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