Structure of PDB 6e5b Chain K Binding Site BS01

Receptor Information
>6e5b Chain K (length=203) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTTLAFKFQHGVIAAVDSRASAGSYISALRVNKVIEINPYLLGTMSGCAA
DCQYWERLLAKECRLYYLRNGERISVSAASKLLSNMMCQYRGMGLSMGSM
ICGWDKKGPGLYYVDEHGTRLSGNMFSTGSGNTYAYGVMDSGYRPNLSPE
EAYDLGRRAIAYATHRDSYSGGVVNMYHMKEDGWVKVESTDVSDLLHQYR
EAN
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 K Residue 901 [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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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 A20 S21 K33 G47 C48 A49
Binding residue
(residue number reindexed from 1)		T1 A20 S21 K33 G47 C48 A49
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.66,IC50=2.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) T1 D17 R19 K33 G47 S130 D167 S170
Catalytic site (residue number reindexed from 1) T1 D17 R19 K33 G47 S130 D167 S170
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:0019882 antigen processing and presentation
GO:0030154 cell differentiation
GO:0043161 proteasome-mediated ubiquitin-dependent protein catabolic process
GO:0045444 fat cell differentiation
GO:0051603 proteolysis involved in protein catabolic process
GO:0052548 regulation of 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
UniProtP28062|PSB8_HUMAN Proteasome subunit beta type-8 (Gene Name=PSMB8)

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