Structure of PDB 4pad Chain A Binding Site BS01

Receptor Information

>4pad Chain A (length=212) Species: 3649 (Carica papaya)

IPEYVDWRQKGAVTPVKNQGSCGSCWAFSAVVTIEGIIKIRTGNLNQYSE
QELLDCDRRSYGCNGGYPWSALQLVAQYGIHYRNTYPYEGVQRYCRSREK
GPYAAKTDGVRQVQPYNQGALLYSIANQPVSVVLQAAGKDFQLYRGGIFV
GPCGNKVDHAVAAVGYGPNYILIKNSWGTGWGENGYIRIKRGTGNSYGVC
GLYTSSFYPVKN

Ligand information

• Ligand ID: TCK
• InChI: InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m0/s1
• InChIKey: RDFCSSHDJSZMTQ-ZDUSSCGKSA-N
• SMILES:
  CACTVS 3.370: Cc1ccc(cc1)[S](=O)(=O)N[C@@H](CCCCN)C(=O)CCl
  OpenEye OEToolkits 1.7.0: Cc1ccc(cc1)S(=O)(=O)NC(CCCCN)C(=O)CCl
  ACDLabs 12.01: O=S(=O)(NC(C(=O)CCl)CCCCN)c1ccc(cc1)C
  OpenEye OEToolkits 1.7.0: Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl
  CACTVS 3.370: Cc1ccc(cc1)[S](=O)(=O)N[CH](CCCCN)C(=O)CCl
• Formula: C14 H21 Cl N2 O3 S
• Name: N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide;
  Tos-Lys-CH2Cl
• ChEMBL: CHEMBL466465
• DrugBank: DB08603
• ZINC: ZINC000001532775
• PDB chain: 4pad Chain A Residue 213

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4pad Binding of chloromethyl ketone substrate analogues to crystalline papain.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): Q19 G23 C25 H159 W177
• Binding residue (residue number reindexed from 1): Q19 G23 C25 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:4pad, PDBe:4pad, PDBj:4pad
• PDBsum: 4pad
• PubMed: 952885
• UniProt: P00784|PAPA1_CARPA Papain