Structure of PDB 8ud9 Chain M Binding Site BS01

Receptor Information
>8ud9 Chain M (length=212) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSPYVFNGGTILAIAGEDFAIVASDTRLSEGFSIHTRDSPKCYKLTDKTV
IGCSGFHGDCLTLTKIIEARLKMYKHSNNKAMTTGAIAAMLSTILYSRRF
FPYYVYNIIGGLDEEGKGAVYSFDPVGSYQRDSFKAGGSASAMLQPLLDN
QVGFKNMQNVEHVPLSLDRAMRLVKDVFISAAERDVYTGDALRICIVTKE
GIREETVSLRKD
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 chain8ud9 Chain L Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ud9 Structures revealing mechanisms of resistance and collateral sensitivity of Plasmodium proteasome inhibitors
Resolution2.04 Å
Binding residue
(original residue number in PDB)		R100 D125 S129
Binding residue
(residue number reindexed from 1)		R99 D124 S128
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.25.1: proteasome endopeptidase complex.
Gene Ontology
Biological Process
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0005839 proteasome core complex

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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8ud9, PDBe:8ud9, PDBj:8ud9
PDBsum8ud9
PubMed38097652
UniProtP20618|PSB1_HUMAN Proteasome subunit beta type-1 (Gene Name=PSMB1)

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