Structure of PDB 7qkb Chain A Binding Site BS01

Receptor Information

>7qkb Chain A (length=220) Species: 9606 (Homo sapiens)

APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSE
QNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKY
NPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGI
YFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVK
MAKDRRNHCGIASAASYPTV

Ligand information

• Ligand ID: UED
• InChI: InChI=1S/C21H31N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,14,16-18,25H,8-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1
• InChIKey: JUCVXDDMQHPCKT-BZSNNMDCSA-N
• SMILES:
  CACTVS 3.385: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
  OpenEye OEToolkits 2.0.7: CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2ccccc2
  CACTVS 3.385: CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2=O
  ACDLabs 12.01: C(OC(=O)NC(C(NC(CO)CC1C(NCC1)=O)=O)CC(C)C)c2ccccc2
  OpenEye OEToolkits 2.0.7: CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccccc2
• Formula: C21 H31 N3 O5
• Name: N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide;
  GC373 bound form, GC376 bound form
• ZINC: ZINC000072178988
• PDB chain: 7qkb Chain A Residue 406

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7qkb PHENIX: a comprehensive Python-based system for macromolecular structure solution.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): G23 C25 E63 N66 G67 G68 A135 M161 D162
• Binding residue (residue number reindexed from 1): G23 C25 E63 N66 G67 G68 A135 M161 D162
• 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:7qkb, PDBe:7qkb, PDBj:7qkb
• PDBsum: 7qkb
• PubMed: 37853179
• UniProt: P07711|CATL1_HUMAN Procathepsin L (Gene Name=CTSL)