Structure of PDB 3hd3 Chain B Binding Site BS01

Receptor Information
>3hd3 Chain B (length=214) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLAE
QMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPP
CTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGG
VMTSCVSEQLDHGVLLVGYNDGAAVPYWIIKNSWTTQWGEEGYIRIAKGS
NQCLVKEEASSAVV
Ligand information
Ligand ID25B
InChIInChI=1S/C27H34ClNO4S/c1-2-3-9-22(18-19-34(32,33)23-10-5-4-6-11-23)29-27(31)25-13-8-7-12-24(25)26(30)20-14-16-21(28)17-15-20/h4-6,10-11,14-17,22,24-25H,2-3,7-9,12-13,18-19H2,1H3,(H,29,31)/t22-,24+,25+/m0/s1
InChIKeyGOPKEHWOLDXUST-ICDZXHCJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCC[C@@H](CCS(=O)(=O)c1ccccc1)NC(=O)[C@@H]2CCCC[C@H]2C(=O)c3ccc(cc3)Cl
CACTVS 3.341CCCC[CH](CC[S](=O)(=O)c1ccccc1)NC(=O)[CH]2CCCC[CH]2C(=O)c3ccc(Cl)cc3
OpenEye OEToolkits 1.5.0CCCCC(CCS(=O)(=O)c1ccccc1)NC(=O)C2CCCCC2C(=O)c3ccc(cc3)Cl
CACTVS 3.341CCCC[C@@H](CC[S](=O)(=O)c1ccccc1)NC(=O)[C@@H]2CCCC[C@H]2C(=O)c3ccc(Cl)cc3
ACDLabs 10.04O=C(c1ccc(Cl)cc1)C3C(C(=O)NC(CCS(=O)(=O)c2ccccc2)CCCC)CCCC3
FormulaC27 H34 Cl N O4 S
Name(1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide;
(1R,2R)-2-(4-chlorobenzoyl)-N-((S,E)-1-(phenylsulfonyl)hept-1-en-3-yl)cyclohexanecarboxamide
ChEMBL
DrugBank
ZINCZINC000039290215
PDB chain3hd3 Chain B Residue 216 [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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PDB3hd3 Novel non-peptidic vinylsulfones targeting the S2 and S3 subsites of parasite cysteine proteases.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Q19 G23 C25 G65 G66 L67 M145 D161 H162 W184
Binding residue
(residue number reindexed from 1)		Q19 G23 C25 G65 G66 L67 M145 D161 H162 W184
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H162 N182
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
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Biological Process
External links
PDB RCSB:3hd3, PDBe:3hd3, PDBj:3hd3
PDBsum3hd3
PubMed19773167
UniProtP25779|CYSP_TRYCR Cruzipain

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