Structure of PDB 4klb Chain B Binding Site BS01

Receptor Information
>4klb Chain B (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 B 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)		D60 S61 G65 G66 D161 H162
Binding residue
(residue number reindexed from 1)		D60 S61 G65 G66 D161 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:4klb, PDBe:4klb, PDBj:4klb
PDBsum4klb
PubMed23991231
UniProtP25779|CYSP_TRYCR Cruzipain

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