Structure of PDB 8g6e Chain I Binding Site BS01

Receptor Information
>8g6e Chain I (length=221) Species: 5843 (Plasmodium falciparum NF54) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTICGLVCQNAVILGADTRATEGPIVADKNCSKLHYISKNIWCAGAGVAG
DLEHTTLWLQHNVELHRLNTNTQPRVSMCVSRLTQELFKYQGYKVCAIVL
GGVDVNGPQLYGIHPHGSSCLLPFTALGSGSLNAMAVLEAKYRDNMTIEE
GKNLVCEAICAGIFNDLGSGGNVDICVITKDSYQHIRPYKEPNMRLYHLP
HPTIYPKGTTPILSEKIEYIK
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 I Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		A20 T21 E22 G47 V48 A49 L52
Binding residue
(residue number reindexed from 1)		A20 T21 E22 G47 V48 A49 L52
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.25.1: proteasome endopeptidase complex.
Gene Ontology
Molecular Function
GO:0004298 threonine-type endopeptidase activity
Biological Process
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0005839 proteasome core complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8g6e, PDBe:8g6e, PDBj:8g6e
PDBsum8g6e
PubMed38097652
UniProtW7K1J4

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