Structure of PDB 6e5b Chain b Binding Site BS01

Receptor Information
>6e5b Chain b (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 IDHUJ
InChIInChI=1S/C20H31BN5O8/c1-12(2)10-16(21(29,30)31)23-20(28)14-11-26(25-24-14)9-8-22-19(27)13-6-7-15(32-3)18(34-5)17(13)33-4/h6-7,11-12,16,29-31H,8-10H2,1-5H3,(H,22,27)(H,23,28)/t16-/m0/s1
InChIKeyBKCQATOXENTEDK-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6B(C(CC(C)C)NC(=O)c1cn(nn1)CCNC(=O)c2ccc(c(c2OC)OC)OC)(O)(O)O
CACTVS 3.385COc1ccc(C(=O)NCCn2cc(nn2)C(=O)N[C@@H](CC(C)C)[B](O)(O)O)c(OC)c1OC
CACTVS 3.385COc1ccc(C(=O)NCCn2cc(nn2)C(=O)N[CH](CC(C)C)[B](O)(O)O)c(OC)c1OC
FormulaC20 H31 B N5 O8
Name[(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxyphenyl)carbonylamino]ethyl]-1,2,3-triazol-4-yl]carbonylamino]butyl]-tris(oxidanyl)boron
ChEMBL
DrugBank
ZINC
PDB chain6e5b Chain b Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6e5b Design and Evaluation of Highly Selective Human Immunoproteasome Inhibitors Reveal a Compensatory Process That Preserves Immune Cell Viability.
Resolution2.77 Å
Binding residue
(original residue number in PDB)		T1 V20 S21 G23 F31 G47 A49
Binding residue
(residue number reindexed from 1)		T1 V20 S21 G23 F31 G47 A49
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
View graph for
Cellular Component
External links
PDB RCSB:6e5b, PDBe:6e5b, PDBj:6e5b
PDBsum6e5b
PubMed31283222
UniProtP28065|PSB9_HUMAN Proteasome subunit beta type-9 (Gene Name=PSMB9)

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