Structure of PDB 3kku Chain A Binding Site BS01

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 IDB95
InChIInChI=1S/C17H16BrN3O2/c18-12-5-1-4-8-15(12)23-11-17(22)19-10-9-16-20-13-6-2-3-7-14(13)21-16/h1-8H,9-11H2,(H,19,22)(H,20,21)
InChIKeyXWFRNTHGPRGCNS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)[nH]c(n2)CCNC(=O)COc3ccccc3Br
CACTVS 3.352Brc1ccccc1OCC(=O)NCCc2[nH]c3ccccc3n2
FormulaC17 H16 Br N3 O2
NameN-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide
ChEMBLCHEMBL1173694
DrugBank
ZINCZINC000000943080
PDB chain3kku Chain A Residue 216 [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)		C25 W26 G65 G66 L67 M68 A138 Q159 L160 D161 H162
Binding residue
(residue number reindexed from 1)		C25 W26 G65 G66 L67 M68 A138 Q159 L160 D161 H162
Annotation score1
Binding affinityMOAD: Ki=2uM
PDBbind-CN: -logKd/Ki=5.70,Ki=2uM
BindingDB: IC50=800nM,Ki=2000nM
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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