Structure of PDB 1pe6 Chain A Binding Site BS01

Receptor Information

>1pe6 Chain A (length=212) Species: 3649 (Carica papaya)

IPEYVDWRQKGAVTPVKNQGSCGSCWAFSAVVTIEGIIKIRTGNLNQYSE
QELLDCDRRSYGCNGGYPWSALQLVAQYGIHYRNTYPYEGVQRYCRSREK
GPYAAKTDGVRQVQPYNQGALLYSIANQPVSVVLQAAGKDFQLYRGGIFV
GPCGNKVDHAVAAVGYGPNYILIKNSWGTGWGENGYIRIKRGTGNSYGVC
GLYTSSFYPVKN

Ligand information

• Ligand ID: E6C
• InChI: InChI=1S/C15H28N2O5/c1-9(2)5-6-16-14(21)11(7-10(3)4)17-15(22)12(18)8-13(19)20/h9-12,18H,5-8H2,1-4H3,(H,16,21)(H,17,22)(H,19,20)/t11-,12-/m0/s1
• InChIKey: KBIWEWPGBHKYML-RYUDHWBXSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)CC(O)C(=O)NC(C(=O)NCCC(C)C)CC(C)C
  CACTVS 3.341: CC(C)CCNC(=O)[CH](CC(C)C)NC(=O)[CH](O)CC(O)=O
  CACTVS 3.341: CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)CC(O)=O
  OpenEye OEToolkits 1.5.0: CC(C)CCNC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)O
  OpenEye OEToolkits 1.5.0: CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)O
• Formula: C15 H28 N2 O5
• Name: N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-2-METHYL-BUTANE
• DrugBank: DB04126
• ZINC: ZINC000003874327
• PDB chain: 1pe6 Chain A Residue 213

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1pe6 Refined x-ray structure of papain.E-64-c complex at 2.1-A resolution.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): Q19 G23 C25 Y61 N64 G65 G66 V157 D158
• Binding residue (residue number reindexed from 1): Q19 G23 C25 Y61 N64 G65 G66 V157 D158
• 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:1pe6, PDBe:1pe6, PDBj:1pe6
• PDBsum: 1pe6
• PubMed: 1860874
• UniProt: P00784|PAPA1_CARPA Papain