Structure of PDB 5sao Chain A Binding Site BS01

Receptor Information
>5sao 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 IDZSD
InChIInChI=1S/C18H24N8O/c1-12-16(13(2)27-23-12)10-24(3)8-14-6-15-9-25(4-5-26(15)22-14)18-7-17(19)20-11-21-18/h6-7,11H,4-5,8-10H2,1-3H3,(H2,19,20,21)
InChIKeyUIAMVAYKSCWAMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(Cc1cc2CN(CCn2n1)c3cc(N)ncn3)Cc4c(C)onc4C
ACDLabs 12.01CN(Cc1c(C)onc1C)Cc1cc2CN(CCn2n1)c1cc(N)ncn1
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)CN(C)Cc2cc3n(n2)CCN(C3)c4cc(ncn4)N
FormulaC18 H24 N8 O
Name6-[(8R)-2-({[(3,5-dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]pyrimidin-4-amine
ChEMBL
DrugBank
ZINCZINC000072434670
PDB chain5sao Chain A Residue 404 [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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PDB5sao Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Resolution1.0 Å
Binding residue
(original residue number in PDB)		D15 D35 Y79 D81 F116 D119 L125 D219 G221 T222
Binding residue
(residue number reindexed from 1)		D15 D35 Y79 D81 F116 D119 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5sao, PDBe:5sao, PDBj:5sao
PDBsum5sao
PubMed34473087
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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