Structure of PDB 1f29 Chain A Binding Site BS01

Receptor Information
>1f29 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 IDVS1
InChIInChI=1S/C31H37N3O5S/c35-30(29(24-26-12-6-2-7-13-26)33-31(36)34-19-21-39-22-20-34)32-27(17-16-25-10-4-1-5-11-25)18-23-40(37,38)28-14-8-3-9-15-28/h1-15,27,29H,16-24H2,(H,32,35)(H,33,36)/t27-,29-/m0/s1
InChIKeyNNOXYPYTWAQTTO-YTMVLYRLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC(CCS(=O)(=O)c2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)N4CCOCC4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC[C@@H](CCS(=O)(=O)c2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)N4CCOCC4
ACDLabs 10.04O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)Cc3ccccc3)N4CCOCC4
CACTVS 3.341O=C(N[CH](CCc1ccccc1)CC[S](=O)(=O)c2ccccc2)[CH](Cc3ccccc3)NC(=O)N4CCOCC4
CACTVS 3.341O=C(N[C@@H](CCc1ccccc1)CC[S](=O)(=O)c2ccccc2)[C@H](Cc3ccccc3)NC(=O)N4CCOCC4
FormulaC31 H37 N3 O5 S
Name3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE
ChEMBL
DrugBank
ZINCZINC000015526442
PDB chain1f29 Chain A Residue 300 [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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PDB1f29 A target within the target: probing cruzain's P1' site to define structural determinants for the Chagas' disease protease.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		G23 C25 S64 G65 G66 L67 A133 A136 M142 D158 H159 W177
Binding residue
(residue number reindexed from 1)		G23 C25 S64 G65 G66 L67 A138 A141 M145 D161 H162 W184
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:1f29, PDBe:1f29, PDBj:1f29
PDBsum1f29
PubMed10997902
UniProtP25779|CYSP_TRYCR Cruzipain

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