Structure of PDB 1bqi Chain A Binding Site BS01

Receptor Information
>1bqi Chain A (length=212) Species: 3649 (Carica papaya) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPEYVDWRQKGAVTPVKNQGSCGSCWAFSAVVTIEGIIKIRTGNLNQYSE
QELLDCDRRSYGCNGGYPWSALQLVAQYGIHYRNTYPYEGVQRYCRSREK
GPYAAKTDGVRQVQPYNQGALLYSIANQPVSVVLQAAGKDFQLYRGGIFV
GPCGNKVDHAVAAVGYGPNYILIKNSWGTGWGENGYIRIKRGTGNSYGVC
GLYTSSFYPVKN
Ligand information
Ligand IDSBA
InChIInChI=1S/C22H36N2O5/c1-15(2)11-18(20(25)14-28-5)23-21(26)19(12-16(3)4)24-22(27)29-13-17-9-7-6-8-10-17/h6-10,15-16,18-20,25H,11-14H2,1-5H3,(H,23,26)(H,24,27)/t18-,19-,20+/m0/s1
InChIKeyLHCNZPLAATYYPI-SLFFLAALSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@@H]([C@@H](COC)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
ACDLabs 10.04O=C(NC(CC(C)C)C(O)COC)C(NC(=O)OCc1ccccc1)CC(C)C
CACTVS 3.341COC[CH](O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1
OpenEye OEToolkits 1.5.0CC(C)CC(C(COC)O)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
CACTVS 3.341COC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
FormulaC22 H36 N2 O5
NameCARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKETONE
ChEMBL
DrugBankDB08526
ZINCZINC000033821514
PDB chain1bqi Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1bqi Use of papain as a model for the structure-based design of cathepsin K inhibitors: crystal structures of two papain-inhibitor complexes demonstrate binding to S'-subsites.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Q142 W177 G180 W181
Binding residue
(residue number reindexed from 1)		Q142 W177 G180 W181
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1bqi, PDBe:1bqi, PDBj:1bqi
PDBsum1bqi
PubMed9804696
UniProtP00784|PAPA1_CARPA Papain

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