Structure of PDB 1bp4 Chain A Binding Site BS01

Receptor Information
>1bp4 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 IDALD
InChIInChI=1S/C26H43N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,17-19,21-23,30H,12-16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1
InChIKeyWUJQMWDTZKIKQZ-VABKMULXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CC(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
CACTVS 3.370CC(C)C[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1
ACDLabs 12.01O=C(NC(CC(C)C)CO)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CC(C)C[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
FormulaC26 H43 N3 O5
NameN-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide
ChEMBL
DrugBank
ZINCZINC000015295122
PDB chain1bp4 Chain A Residue 301 [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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PDB1bp4 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.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Q19 S21 G23 C25 Q142 H159 W177
Binding residue
(residue number reindexed from 1)		Q19 S21 G23 C25 Q142 H159 W177
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1bp4, PDBe:1bp4, PDBj:1bp4
PDBsum1bp4
PubMed9804696
UniProtP00784|PAPA1_CARPA Papain

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