Structure of PDB 8a4w Chain B Binding Site BS01

Receptor Information

>8a4w Chain B (length=220) Species: 9606 (Homo sapiens)

APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSE
QNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKY
NPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGI
YFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVK
MAKDRRNHCGIASAASYPTV

Ligand information

• Ligand ID: L2F
• InChI: InChI=1S/C27H31N3O4S/c1-3-18(2)26(30-35(33,34)25-14-8-10-19-9-4-5-12-23(19)25)27(32)29-21(17-31)15-20-16-28-24-13-7-6-11-22(20)24/h4-14,16,18,21,26,28,30-31H,3,15,17H2,1-2H3,(H,29,32)/t18-,21-,26-/m0/s1
• InChIKey: WGQRDHFZEVLIFE-JCWFFFCVSA-N
• SMILES:
  CACTVS 3.385: CC[CH](C)[CH](N[S](=O)(=O)c1cccc2ccccc12)C(=O)N[CH](CO)Cc3c[nH]c4ccccc34
  OpenEye OEToolkits 2.0.7: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO)NS(=O)(=O)c3cccc4c3cccc4
  CACTVS 3.385: CC[C@H](C)[C@H](N[S](=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](CO)Cc3c[nH]c4ccccc34
  OpenEye OEToolkits 2.0.7: CCC(C)C(C(=O)NC(Cc1c[nH]c2c1cccc2)CO)NS(=O)(=O)c3cccc4c3cccc4
• Formula: C27 H31 N3 O4 S
• Name: N-(1-naphthylsulfonyl)-(L)-isoleucyl-(L)-tryptophanol;
  (2~{S},3~{S})-~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide
• PDB chain: 8a4w Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8a4w Structural elucidation of antiviral cathepsin L inhibitors
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): G23 C25 E63 N66 G67 G68 M70 D162 G164
• Binding residue (residue number reindexed from 1): G23 C25 E63 N66 G67 G68 M70 D162 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:8a4w, PDBe:8a4w, PDBj:8a4w
• PDBsum: 8a4w
• PubMed: 38630165
• UniProt: P07711|CATL1_HUMAN Procathepsin L (Gene Name=CTSL)