Structure of PDB 5sat Chain A Binding Site BS01

Receptor Information
>5sat 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 IDZSY
InChIInChI=1S/C19H17N3O3/c23-18-15(8-9-16(21-18)17-5-3-11-25-17)19(24)22(14-6-7-14)12-13-4-1-2-10-20-13/h1-5,8-11,14H,6-7,12H2,(H,21,23)
InChIKeyVTYIZPVGHMMFAO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1nc(ccc1C(=O)N(Cc2ccccn2)C3CC3)c4occc4
ACDLabs 12.01O=C(c1ccc(nc1O)c1ccco1)N(Cc1ccccn1)C1CC1
OpenEye OEToolkits 2.0.7c1ccnc(c1)CN(C2CC2)C(=O)c3ccc(nc3O)c4ccco4
FormulaC19 H17 N3 O3
NameN-cyclopropyl-6-(furan-2-yl)-2-hydroxy-N-[(pyridin-2-yl)methyl]pyridine-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000071839240
PDB chain5sat Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5sat Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		G37 Y79 G80 T222 I304
Binding residue
(residue number reindexed from 1)		G37 Y79 G80 T222 I304
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:5sat, PDBe:5sat, PDBj:5sat
PDBsum5sat
PubMed34473087
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

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