Structure of PDB 5sap Chain A Binding Site BS01

Receptor Information
>5sap 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 IDZSG
InChIInChI=1S/C15H22N8O/c1-21(2)6-5-17-14(24)12-9-11-10-22(7-8-23(11)20-12)13-3-4-18-15(16)19-13/h3-4,9H,5-8,10H2,1-2H3,(H,17,24)(H2,16,18,19)
InChIKeySOQWCHRGAQNWSN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)CCNC(=O)c1cc2CN(CCn2n1)c3ccnc(N)n3
ACDLabs 12.01CN(C)CCNC(=O)c1cc2CN(CCn2n1)c1ccnc(N)n1
OpenEye OEToolkits 2.0.7CN(C)CCNC(=O)c1cc2n(n1)CCN(C2)c3ccnc(n3)N
FormulaC15 H22 N8 O
Name(8S)-5-(2-aminopyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5sap Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5sap Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Resolution1.04 Å
Binding residue
(original residue number in PDB)		D35 G37 S38 Y79 L133 D219
Binding residue
(residue number reindexed from 1)		D35 G37 S38 Y79 L133 D219
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5sap, PDBe:5sap, PDBj:5sap
PDBsum5sap
PubMed34473087
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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