Structure of PDB 1me3 Chain A Binding Site BS01

Receptor Information
>1me3 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 IDP10
InChIInChI=1S/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17,23-24,31H,13-14,16,18-19H2,(H,29,33)(H,30,34)/t23-,24-/m0/s1
InChIKeyQCUBCTPTNWPFBC-ZEQRLZLVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OCC(=O)[CH](CCc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3cccnc3
CACTVS 3.341OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3cccnc3
ACDLabs 10.04O=C(CO)C(NC(=O)C(NC(=O)OCc1cccnc1)Cc2ccccc2)CCc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC[C@@H](C(=O)CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3cccnc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC(C(=O)CO)NC(=O)C(Cc2ccccc2)NC(=O)OCc3cccnc3
FormulaC27 H29 N3 O5
Name[1-(3-HYDROXY-2-OXO-1-PHENETHYL-PROPYLCARBAMOYL)2-PHENYL-ETHYL]-CARBAMIC ACID PYRIDIN-4-YLMETHYL ESTER
ChEMBL
DrugBankDB02128
ZINCZINC000012501625
PDB chain1me3 Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1me3 Crystal Structures of Reversible Ketone-based Inhibitors of the Cysteine Protease Cruzain
Resolution1.2 Å
Binding residue
(original residue number in PDB)		G23 C25 S61 S64 G65 G66 L67 A133 D158 H159
Binding residue
(residue number reindexed from 1)		G23 C25 S61 S64 G65 G66 L67 A138 D161 H162
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.19,Ki=64.6nM
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:1me3, PDBe:1me3, PDBj:1me3
PDBsum1me3
PubMed12467703
UniProtP25779|CYSP_TRYCR Cruzipain

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