Structure of PDB 8c6s Chain A Binding Site BS01

Receptor Information
>8c6s 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 IDTUU
InChIInChI=1S/C14H17N3O2S/c18-20(19,17-8-3-6-15-7-9-17)14-11-16-10-12-4-1-2-5-13(12)14/h1-2,4-5,10-11,15H,3,6-9H2
InChIKeyYLQVZQMUQBENIS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=[S](=O)(N1CCCNCC1)c2cncc3ccccc23
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2S(=O)(=O)N3CCCNCC3
FormulaC14 H17 N3 O2 S
Name4-(1,4-diazepan-1-ylsulfonyl)isoquinoline
ChEMBL
DrugBank
ZINC
PDB chain8c6s Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8c6s Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
Resolution1.1 Å
Binding residue
(original residue number in PDB)		Y79 D81 S83 S115 F116 D119 I122 G221
Binding residue
(residue number reindexed from 1)		Y79 D81 S83 S115 F116 D119 I122 G221
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:8c6s, PDBe:8c6s, PDBj:8c6s
PDBsum8c6s
PubMed37130057
UniProtP11838|CARP_CRYPA Endothiapepsin (Gene Name=EAPA)

[Back to BioLiP]