Structure of PDB 7z58 Chain A Binding Site BS01

Receptor Information
>7z58 Chain A (length=220) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSE
QNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKY
NPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGI
YFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVK
MAKDRRNHCGIASAASYPTV
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 chain7z58 Chain A Residue 306 [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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PDB7z58 PHENIX: a comprehensive Python-based system for macromolecular structure solution.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		G23 C25 G61 E63 G67 G68 M70 A135 M161
Binding residue
(residue number reindexed from 1)		G23 C25 G61 E63 G67 G68 M70 A135 M161
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:7z58, PDBe:7z58, PDBj:7z58
PDBsum7z58
PubMed37853179
UniProtP07711|CATL1_HUMAN Procathepsin L (Gene Name=CTSL)

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