Structure of PDB 7awe Chain H Binding Site BS01

Receptor Information
>7awe Chain H (length=199) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTIMAVEFDGGVVMGSDSRVSAGEAVVNRVFDKLSPLHERIYCALSGSAA
DAQAVADMAAYQLELHGIELEEPPLVLAAANVVRNISYKYREDLSAHLMV
AGWDQREGGQVYGTLGGMLTRQPFAIGGSGSTFIYGYVDAAYKPGMSPEE
CRRFTTDAIALAMSRDGSSGGVIYLVTITAAGVDHRVILGNELPKFYDE
Ligand information
Ligand IDS5K
InChIInChI=1S/C17H20BNO5/c20-17(13-8-11-5-6-15(13)24-11)19-16(18(21)22)7-10-9-23-14-4-2-1-3-12(10)14/h1-4,9,11,13,15-16,21-22H,5-8H2,(H,19,20)/t11-,13-,15+,16+/m1/s1
InChIKeyRFQDLTYXNINJON-OYNZBZHQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7B(C(Cc1coc2c1cccc2)NC(=O)C3CC4CCC3O4)(O)O
OpenEye OEToolkits 2.0.7B([C@H](Cc1coc2c1cccc2)NC(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)(O)O
CACTVS 3.385OB(O)[CH](Cc1coc2ccccc12)NC(=O)[CH]3C[CH]4CC[CH]3O4
CACTVS 3.385OB(O)[C@H](Cc1coc2ccccc12)NC(=O)[C@@H]3C[C@H]4CC[C@@H]3O4
FormulaC17 H20 B N O5
Name[(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid;
[(1~{R})-2-(1-benzofuran-3-yl)-1-[[(1~{S},2~{R},4~{R})-7-oxabicyclo[2.2.1]heptan-2-yl]carbonylamino]ethyl]boronic acid;
[(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid;
((R)-2-(benzofuran-3-yl)-1-((1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxamido)ethyl)boronic acid;
[(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbonylamino]ethyl]boronic acid
ChEMBLCHEMBL5184466
DrugBank
ZINC
PDB chain7awe Chain H Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7awe M3258 Is a Selective Inhibitor of the Immunoproteasome Subunit LMP7 ( beta 5i) Delivering Efficacy in Multiple Myeloma Models.
Resolution2.288 Å
Binding residue
(original residue number in PDB)		T1 V20 S21 F31 L45 G47 A49 A52 Q53
Binding residue
(residue number reindexed from 1)		T1 V20 S21 F31 L45 G47 A49 A52 Q53
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T1 D17 R19 K33 G47 S129 D166 S169
Catalytic site (residue number reindexed from 1) T1 D17 R19 K33 G47 S129 D166 S169
Enzyme Commision number 3.4.25.1: proteasome endopeptidase complex.
Gene Ontology
Molecular Function
GO:0004175 endopeptidase activity
GO:0004298 threonine-type endopeptidase activity
GO:0005515 protein binding
Biological Process
GO:0002376 immune system process
GO:0006508 proteolysis
GO:0043161 proteasome-mediated ubiquitin-dependent protein catabolic process
GO:0051603 proteolysis involved in protein catabolic process
GO:2000116 regulation of cysteine-type endopeptidase activity
Cellular Component
GO:0000502 proteasome complex
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005839 proteasome core complex
GO:0019774 proteasome core complex, beta-subunit complex
GO:0070062 extracellular exosome
GO:1990111 spermatoproteasome complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7awe, PDBe:7awe, PDBj:7awe
PDBsum7awe
PubMed34045234
UniProtP28065|PSB9_HUMAN Proteasome subunit beta type-9 (Gene Name=PSMB9)

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