Structure of PDB 1f2b Chain A Binding Site BS01

Receptor Information
>1f2b 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 IDVS3
InChIInChI=1S/C34H35N3O8S/c38-33(32(24-27-12-6-2-7-13-27)36-34(39)44-25-28-14-8-3-9-15-28)35-29(17-16-26-10-4-1-5-11-26)22-23-46(42,43)45-31-20-18-30(19-21-31)37(40)41/h1-15,18-21,29,32H,16-17,22-25H2,(H,35,38)(H,36,39)/t29-,32-/m0/s1
InChIKeyWABCRPSWXFHXDH-NYDCQLBNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[O-][N+](=O)c1ccc(O[S](=O)(=O)CC[C@H](CCc2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4)cc1
CACTVS 3.341[O-][N+](=O)c1ccc(O[S](=O)(=O)CC[CH](CCc2ccccc2)NC(=O)[CH](Cc3ccccc3)NC(=O)OCc4ccccc4)cc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC[C@@H](CCS(=O)(=O)Oc2ccc(cc2)[N+](=O)[O-])NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4
ACDLabs 10.04O=S(=O)(Oc1ccc(cc1)[N+]([O-])=O)CCC(NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccccc3)CCc4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC(CCS(=O)(=O)Oc2ccc(cc2)[N+](=O)[O-])NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4
FormulaC34 H35 N3 O8 S
Name3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID 4-NITRO-PHENYL ESTER
ChEMBL
DrugBankDB02051
ZINCZINC000024531121
PDB chain1f2b 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1f2b A target within the target: probing cruzain's P1' site to define structural determinants for the Chagas' disease protease.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q19 G23 C25 S64 G65 G66 L67 A133 A136 M142 D158 H159 W177
Binding residue
(residue number reindexed from 1)		Q19 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1f2b, PDBe:1f2b, PDBj:1f2b
PDBsum1f2b
PubMed10997902
UniProtP25779|CYSP_TRYCR Cruzipain

[Back to BioLiP]