Structure of PDB 8g6e Chain C Binding Site BS01

Receptor Information
>8g6e Chain C (length=242) Species: 5843 (Plasmodium falciparum NF54) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARRYDSRTTTFSPEGRLYQVEYALEAINNASITIGLITKDGVILGADKVF
ISKLIDKANNYEKIYKIDKHIFCGVAGLNADANILINQSRLYAQRYLYNY
NEVQPVSQLVVQICDIKQSYTQYGGLRPYGVSFLIGGYDTKDGYQLYHTD
PSGNYSGWFATAIGTNNLTASSVLKQEWKNDMTLEEGLLLALKTLAKSTD
TEIPKSEKIELAYLTNKDGEVYQKYLTEKEIEELIKLYTQKY
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 C 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)		R96 Y99 N100
Binding residue
(residue number reindexed from 1)		R95 Y98 N99
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006511 ubiquitin-dependent protein catabolic process
GO:0010498 proteasomal protein catabolic process
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0000502 proteasome complex
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005839 proteasome core complex
GO:0019773 proteasome core complex, alpha-subunit complex

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8g6e, PDBe:8g6e, PDBj:8g6e
PDBsum8g6e
PubMed38097652
UniProtW7KN95

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