Structure of PDB 2aim Chain A Binding Site BS01

Receptor Information
>2aim 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 IDZRA
InChIInChI=1S/C18H28FN5O4/c1-12(15(25)10-19)23-16(26)14(8-5-9-22-17(20)21)24-18(27)28-11-13-6-3-2-4-7-13/h2-4,6-7,12,14,17,22H,5,8-11,20-21H2,1H3,(H,23,26)(H,24,27)/t12-,14-/m0/s1
InChIKeyFAAPWXRBXXSQNJ-JSGCOSHPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C(=O)CF)NC(=O)[C@H](CCCNC(N)N)NC(=O)OCc1ccccc1
CACTVS 3.370C[C@H](NC(=O)[C@H](CCCNC(N)N)NC(=O)OCc1ccccc1)C(=O)CF
ACDLabs 12.01FCC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CCCNC(N)N)C
CACTVS 3.370C[CH](NC(=O)[CH](CCCNC(N)N)NC(=O)OCc1ccccc1)C(=O)CF
OpenEye OEToolkits 1.7.0CC(C(=O)CF)NC(=O)C(CCCNC(N)N)NC(=O)OCc1ccccc1
FormulaC18 H28 F N5 O4
NameBENZOYL-ARGININE-ALANINE-FLUORO-METHYL KETONE;
benzyl [(2S)-5-[(diaminomethyl)amino]-1-{[(2S)-4-fluoro-3-oxobutan-2-yl]amino}-1-oxopentan-2-yl]carbamate
ChEMBL
DrugBankDB03536
ZINCZINC000098209677
PDB chain2aim 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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PDB2aim Structural determinants of specificity in the cysteine protease cruzain.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G23 C25 S61 G65 G66 L157 D158
Binding residue
(residue number reindexed from 1)		G23 C25 S61 G65 G66 L160 D161
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2aim, PDBe:2aim, PDBj:2aim
PDBsum2aim
PubMed9260273
UniProtP25779|CYSP_TRYCR Cruzipain

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