Structure of PDB 3hhi Chain A Binding Site BS01

Receptor Information
>3hhi Chain A (length=258) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SILPKRRFTEEEARAPLPSSFDSAEAWPNCPTIPQIADQSACGSCWAVAA
ASAMSDRFCTMGGVQDVHISAGDLLACCSDCGDGCNGGDPDRAWAYFSST
GLVSDYCQPYPFPHCSHHSKSKNGYPPCSQFNFDTPKCDYTCDDPTIPVV
NYRSWTSYALQGEDDYMRELFFRGPFEVAFDVYEDFIAYNSGVYHHVSGQ
YLGGHAVRLVGWGTSNGVPYWKIANSWNTEWGMDGYFLIRRGSSECGIED
GGSAGIPL
Ligand information
Ligand ID074
InChIInChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1
InChIKeyUDNIFTKCMDIXFC-ABHRYQDASA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCNC(=O)[CH](O)CC(=O)N[CH]([CH](C)CC)C(=O)N1CCC[CH]1C(O)=O
ACDLabs 12.01O=C(N1C(C(=O)O)CCC1)C(NC(=O)CC(O)C(=O)NCCC)C(C)CC
OpenEye OEToolkits 1.7.0CCCNC(=O)C(CC(=O)NC(C(C)CC)C(=O)N1CCCC1C(=O)O)O
CACTVS 3.370CCCNC(=O)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
OpenEye OEToolkits 1.7.0CCCNC(=O)[C@H](CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)O)O
FormulaC18 H31 N3 O6
Name[PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROLINE;
CA-074;
[N-(L-3-TRANS-PROPYLCARBAMOYL-OXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE]
ChEMBL
DrugBankDB02855
ZINCZINC000015894720
PDB chain3hhi Chain A Residue 348 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hhi Crystal Structures of TbCatB and rhodesain, potential chemotherapeutic targets and major cysteine proteases of Trypanosoma brucei
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Q116 G120 C122 W123 G164 G165 H194 H195 G281 H282 W304
Binding residue
(residue number reindexed from 1)		Q39 G43 C45 W46 G87 G88 H117 H118 G204 H205 W227
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q116 C122 H282 N302
Catalytic site (residue number reindexed from 1) Q39 C45 H205 N225
Enzyme Commision number 3.4.22.-
Gene Ontology
Molecular Function
GO:0004197 cysteine-type endopeptidase activity
GO:0008233 peptidase activity
GO:0008234 cysteine-type peptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
GO:0010608 post-transcriptional regulation of gene expression
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0005615 extracellular space
GO:0005764 lysosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3hhi, PDBe:3hhi, PDBj:3hhi
PDBsum3hhi
PubMed20544024
UniProtQ6R7Z5

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