Structure of PDB 1aim Chain A Binding Site BS01

Receptor Information
>1aim 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
VMTSCVSEALDHGVLLVGYNDSAAVPYWIIKNSWTTQWGEEGYIRIAKGS
NQCLVKEEASSAVVG
Ligand information
Ligand IDZYA
InChIInChI=1S/C21H23FN2O5/c1-14(19(26)12-22)23-20(27)18(11-15-7-9-17(25)10-8-15)24-21(28)29-13-16-5-3-2-4-6-16/h2-10,14,18,25H,11-13H2,1H3,(H,23,27)(H,24,28)/t14-,18-/m0/s1
InChIKeyRYABQRLJLIHDIP-KSSFIOAISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C(=O)CF)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OCc2ccccc2
CACTVS 3.370C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)C(=O)CF
CACTVS 3.370C[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)C(=O)CF
ACDLabs 12.01FCC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccc(O)cc2)C
OpenEye OEToolkits 1.7.0CC(C(=O)CF)NC(=O)C(Cc1ccc(cc1)O)NC(=O)OCc2ccccc2
FormulaC21 H23 F N2 O5
NameBENZOYL-TYROSINE-ALANINE-FLUORO-METHYL KETONE;
Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-4-fluoro-3-oxobutan-2-yl]-L-tyrosinamide
ChEMBLCHEMBL68828
DrugBankDB08775
ZINCZINC000026272137
PDB chain1aim Chain A Residue 280 [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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PDB1aim Structural determinants of specificity in the cysteine protease cruzain.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G23 C25 S61 G65 G66 L67 L157 H159 E205
Binding residue
(residue number reindexed from 1)		G23 C25 S61 G65 G66 L67 L160 H162 E208
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H159 N175
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1aim, PDBe:1aim, PDBj:1aim
PDBsum1aim
PubMed9260273
UniProtP25779|CYSP_TRYCR Cruzipain

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