Structure of PDB 4klb Chain A Binding Site BS01

Receptor Information
>4klb 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 ID1RV
InChIInChI=1S/C9H9N5O2S2/c10-7(16)5-1-2-17-8(5)13-6(15)3-18-9-11-4-12-14-9/h1-2,4H,3H2,(H2,10,16)(H,13,15)(H,11,12,14)
InChIKeyJVENGIHWHCEXOC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC(=O)c1ccsc1NC(=O)CSc2[nH]ncn2
OpenEye OEToolkits 1.7.6c1csc(c1C(=O)N)NC(=O)CSc2[nH]ncn2
ACDLabs 12.01O=C(c1c(scc1)NC(=O)CSc2ncnn2)N
FormulaC9 H9 N5 O2 S2
Name2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000007603518
PDB chain4klb Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4klb Non-peptidic Cruzain Inhibitors with Trypanocidal Activity Discovered by Virtual Screening and In Vitro Assay.
Resolution2.62 Å
Binding residue
(original residue number in PDB)		C25 G65 G66
Binding residue
(residue number reindexed from 1)		C25 G65 G66
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.16,IC50=68.5uM
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:4klb, PDBe:4klb, PDBj:4klb
PDBsum4klb
PubMed23991231
UniProtP25779|CYSP_TRYCR Cruzipain

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