Structure of PDB 3kku Chain A Binding Site BS02

Receptor Information
>3kku Chain A (length=215) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSE
QMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPP
CTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGG
VMTSCVSEQLDHGVLLVGYNDSAAVPYWIIKNSWTTQWGEEGYIRIAKGS
NQCLVKEEASSAVVG
Ligand information
Ligand IDZ22
InChIInChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3
InChIKeyXYONNSVDNIRXKZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CSS(=O)(=O)C
CACTVS 3.352CS[S](C)(=O)=O
FormulaC2 H6 O2 S2
NameS-methyl methanesulfonothioate;
S-Methyl methanethiosulfonate
ChEMBLCHEMBL1236925
DrugBank
ZINCZINC000004268917
PDB chain3kku Chain A Residue 217 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kku Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors.
Resolution1.28 Å
Binding residue
(original residue number in PDB)		Q19 G23 C25 H162
Binding residue
(residue number reindexed from 1)		Q19 G23 C25 H162
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H162 N182
Catalytic site (residue number reindexed from 1) Q19 C25 H162 N182
Enzyme Commision number 3.4.22.51: cruzipain.
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:3kku, PDBe:3kku, PDBj:3kku
PDBsum3kku
PubMed20540517
UniProtP25779|CYSP_TRYCR Cruzipain

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