Structure of PDB 7qgw Chain B Binding Site BS01

Receptor Information
>7qgw Chain B (length=221) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPKSVDWRKKGYVTPVKNQKQCGSCWAFSATGALEGQMFRKTGKLVSLSE
QNLVDCSRPQGNQGCNGGFMARAFQYVKENGGLDSEESYPYVAVDEICKY
RPENSVAQDTGFTVVAPGKEKALMKAVATVGPISVAMDAGHSSFQFYKSG
IYFEPDCSSKNLDHGVLVVGYGFEGANSQNSKYWLVKNSWGPEWGSNGYV
KIAKDKNNHCGIATAASYPNV
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 chain7qgw Chain B Residue 510 [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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PDB7qgw Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections
Resolution1.3 Å
Binding residue
(original residue number in PDB)		G245 C247 G283 Q285 N288 G289 G290 F291 M292
Binding residue
(residue number reindexed from 1)		G23 C25 G61 Q63 N66 G67 G68 F69 M70
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.22.43: cathepsin V.
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:7qgw, PDBe:7qgw, PDBj:7qgw
PDBsum7qgw
PubMed37853179
UniProtO60911|CATL2_HUMAN Cathepsin L2 (Gene Name=CTSV)

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