Structure of PDB 1cvz Chain A Binding Site BS01

Receptor Information

>1cvz Chain A (length=212) Species: 3649 (Carica papaya)

IPEYVDWRQKGAVTPVKNQGSCGSCWAFSAVVTIEGIIKIRTGNLNQYSE
QELLDCDRRSYGCNGGYPWSALQLVAQYGIHYRNTYPYEGVQRYCRSREK
GPYAAKTDGVRQVQPYNQGALLYSIANQPVSVVLQAAGKDFQLYRGGIFV
GPCGNKVDHAVAAVGYGPNYILIKNSWGTGWGENGYIRIKRGTGNSYGVC
GLYTSSFYPVKN

Ligand information

• Ligand ID: C48
• InChI: InChI=1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m0/s1
• InChIKey: ZPFPZRVOBBMZMP-SFHVURJKSA-N
• SMILES:
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc2ccccn2
  OpenEye OEToolkits 1.5.0: CN(C)C(=O)C(Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc2ccccn2
  CACTVS 3.341: CN(C)C(=O)[CH](Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc2ccccn2
  ACDLabs 10.04: O=C(N(C)C)C(NC(=O)C(=O)CC(=O)NCCc1ncccc1)Cc2ccccc2
• Formula: C22 H26 N4 O4
• Name: N1-(1-DIMETHYLCARBAMOYL-2-PHENYL-ETHYL)-2-OXO-N4-(2-PYRIDIN-2-YL-ETHYL)-SUCCINAMIDE
• DrugBank: DB02140
• ZINC: ZINC000003872096
• PDB chain: 1cvz Chain A Residue 213

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1cvz Inhibition mechanism of cathepsin L-specific inhibitors based on the crystal structure of papain-CLIK148 complex.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): Q19 G23 C25 G65 G66 D158 H159 W177
• Binding residue (residue number reindexed from 1): Q19 G23 C25 G65 G66 D158 H159 W177
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): V16 Q19 C25 N155 H159 N175
• Catalytic site (residue number reindexed from 1): V16 Q19 C25 N155 H159 N175
• Enzyme Commision number: 3.4.22.2: papain.

Gene Ontology

Molecular Function

• GO:0008234 cysteine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1cvz, PDBe:1cvz, PDBj:1cvz
• PDBsum: 1cvz
• PubMed: 10600517
• UniProt: P00784|PAPA1_CARPA Papain