Structure of PDB 3hhi Chain B Binding Site BS01

Receptor Information

>3hhi Chain B (length=260) Species: 5691 (Trypanosoma brucei)

SILPKRRFTEEEARAPLPSSFDSAEAWPNCPTIPQIADQSACGSCWAVAA
ASAMSDRFCTMGGVQDVHISAGDLLACCSDCGDGCNGGDPDRAWAYFSST
GLVSDYCQPYPFPHCSHHSKSKNGYPPCSQFNFDTPKCDYTCDDPTIPVV
NYRSWTSYALQGEDDYMRELFFRGPFEVAFDVYEDFIAYNSGVYHHVSGQ
YLGGHAVRLVGWGTSNGVPYWKIANSWNTEWGMDGYFLIRRGSSECGIED
GGSAGIPLAP

Ligand information

• Ligand ID: 074
• InChI: InChI=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
• InChIKey: UDNIFTKCMDIXFC-ABHRYQDASA-N
• SMILES:
  CACTVS 3.370: CCCNC(=O)[CH](O)CC(=O)N[CH]([CH](C)CC)C(=O)N1CCC[CH]1C(O)=O
  ACDLabs 12.01: O=C(N1C(C(=O)O)CCC1)C(NC(=O)CC(O)C(=O)NCCC)C(C)CC
  OpenEye OEToolkits 1.7.0: CCCNC(=O)C(CC(=O)NC(C(C)CC)C(=O)N1CCCC1C(=O)O)O
  CACTVS 3.370: CCCNC(=O)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
  OpenEye OEToolkits 1.7.0: CCCNC(=O)[C@H](CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)O)O
• Formula: C18 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]
• DrugBank: DB02855
• ZINC: ZINC000015894720
• PDB chain: 3hhi Chain B Residue 348

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3hhi Crystal Structures of TbCatB and rhodesain, potential chemotherapeutic targets and major cysteine proteases of Trypanosoma brucei
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): Q116 G120 C122 W123 G164 G165 P167 H194 H195 G281 H282 W304
• Binding residue (residue number reindexed from 1): Q39 G43 C45 W46 G87 G88 P90 H117 H118 G204 H205 W227
• Annotation score: 1

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

External links

• PDB: RCSB:3hhi, PDBe:3hhi, PDBj:3hhi
• PDBsum: 3hhi
• PubMed: 20544024
• UniProt: Q6R7Z5