Structure of PDB 8g6e Chain a Binding Site BS01

Receptor Information
>8g6e Chain a (length=215) Species: 5843 (Plasmodium falciparum NF54) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFKRWYPYIDNGGTVIGLTGKDYVILAADTRLSLSYSIYTRFCPKISKLT
DKCIIGSSGMQSDIKTLHSLLQKKIQLFVLEHSHYPDIHVIARLLCVILY
SRRFFPYYAFNILAGVDENNKGVLYNYDSVGSYCEATHSCVGSGSQLILP
ILDNRVEQKNQLIKNTNFNLGDDINFVKDAITSATERDIYTGDKTLIYVI
DKMGINVNTLDLKQD
Ligand information
Ligand IDYRE
InChIInChI=1S/C32H47N5O6/c38-29-12-6-14-37(29)28-22-23-7-5-10-25(21-23)43-18-4-3-11-26(30(39)33-24-8-1-2-9-24)34-31(40)27(35-32(28)41)13-15-36-16-19-42-20-17-36/h5,7,10,21,24,26-28H,1-4,6,8-9,11-20,22H2,(H,33,39)(H,34,40)(H,35,41)/t26-,27-,28-/m0/s1
InChIKeyUGEFECOTMZPOER-KCHLEUMXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1CCCN1[CH]2Cc3cccc(OCCCC[CH](NC(=O)[CH](CCN4CCOCC4)NC2=O)C(=O)NC5CCCC5)c3
OpenEye OEToolkits 2.0.7c1cc2cc(c1)OCCCCC(NC(=O)C(NC(=O)C(C2)N3CCCC3=O)CCN4CCOCC4)C(=O)NC5CCCC5
ACDLabs 12.01O=C1CCCN1C1Cc2cccc(OCCCCC(NC(=O)C(CCN3CCOCC3)NC1=O)C(=O)NC1CCCC1)c2
CACTVS 3.385O=C1CCCN1[C@H]2Cc3cccc(OCCCC[C@H](NC(=O)[C@H](CCN4CCOCC4)NC2=O)C(=O)NC5CCCC5)c3
OpenEye OEToolkits 2.0.7c1cc2cc(c1)OCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C2)N3CCCC3=O)CCN4CCOCC4)C(=O)NC5CCCC5
FormulaC32 H47 N5 O6
Name(7S,10S,13S)-N-cyclopentyl-10-[2-(morpholin-4-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide
ChEMBLCHEMBL5173314
DrugBank
ZINC
PDB chain8g6e Chain Z Residue 301 [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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PDB8g6e Structures revealing mechanisms of resistance and collateral sensitivity of Plasmodium proteasome inhibitors
Resolution2.18 Å
Binding residue
(original residue number in PDB)		F135 D153 S154 S157 C159
Binding residue
(residue number reindexed from 1)		F110 D128 S129 S132 C134
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0000502 proteasome complex
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005839 proteasome core complex

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8g6e, PDBe:8g6e, PDBj:8g6e
PDBsum8g6e
PubMed38097652
UniProtA0A2I0BU46

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