Structure of PDB 7qkc Chain B Binding Site BS01

Receptor Information
>7qkc Chain B (length=216) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSE
QNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKY
NPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGI
YFEPDCSSEDMDHGVLVVGYGFESNNKYWLVKNSWGEEWGMGGYVKMAKD
RRNHCGIASAASYPTV
Ligand information
Ligand IDRN2
InChIInChI=1S/C20H32N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,15,17-18,23H,4-5,11-14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
InChIKeyJDNZSBPOIODDLU-ROUUACIJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCC[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCCC[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
OpenEye OEToolkits 2.0.7CCCCC(CO)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
FormulaC20 H32 N2 O4
NameCalpeptin
ChEMBL
DrugBank
ZINC
PDB chain7qkc Chain B Residue 302 [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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PDB7qkc Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections
Resolution1.69 Å
Binding residue
(original residue number in PDB)		G23 C25 E63 G67 G68 L69 M70 M161 D162 H163
Binding residue
(residue number reindexed from 1)		G23 C25 E63 G67 G68 L69 M70 M161 D162 H163
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.22.15: cathepsin L.
Gene Ontology
Molecular Function
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7qkc, PDBe:7qkc, PDBj:7qkc
PDBsum7qkc
PubMed37853179
UniProtP07711|CATL1_HUMAN Procathepsin L (Gene Name=CTSL)

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