Structure of PDB 7zs7 Chain B Binding Site BS01

Receptor Information

>7zs7 Chain B (length=220) Species: 9606 (Homo sapiens)

APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSE
QNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKY
NPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGI
YFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVK
MAKDRRNHCGIASAASYPTV

Ligand information

• Ligand ID: JQO
• InChI: InChI=1S/C17H27FN2O4S/c1-11(2)9-14(10-21)19-17(22)16(12(3)4)20-25(23,24)15-7-5-13(18)6-8-15/h5-8,11-12,14,16,20-21H,9-10H2,1-4H3,(H,19,22)/t14-,16-/m0/s1
• InChIKey: IBRVWKVLICVNRM-HOCLYGCPSA-N
• SMILES:
  CACTVS 3.385: CC(C)C[CH](CO)NC(=O)[CH](N[S](=O)(=O)c1ccc(F)cc1)C(C)C
  OpenEye OEToolkits 2.0.7: CC(C)CC(CO)NC(=O)C(C(C)C)NS(=O)(=O)c1ccc(cc1)F
  CACTVS 3.385: CC(C)C[C@@H](CO)NC(=O)[C@@H](N[S](=O)(=O)c1ccc(F)cc1)C(C)C
  OpenEye OEToolkits 2.0.7: CC(C)C[C@@H](CO)NC(=O)[C@H](C(C)C)NS(=O)(=O)c1ccc(cc1)F
• Formula: C17 H27 F N2 O4 S
• Name: (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-4-methyl-1-oxidanyl-pentan-2-yl]butanamide
• PDB chain: 7zs7 Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7zs7 Structural elucidation of antiviral cathepsin L inhibitors
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): G23 C25 W26 N66 G67 G68 L69 D162 H163 G164
• Binding residue (residue number reindexed from 1): G23 C25 W26 N66 G67 G68 L69 D162 H163 G164
• Annotation score: 1

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

External links

• PDB: RCSB:7zs7, PDBe:7zs7, PDBj:7zs7
• PDBsum: 7zs7
• PubMed: 38630165
• UniProt: P07711|CATL1_HUMAN Procathepsin L (Gene Name=CTSL)