› 7awe

X-ray diffraction
2.29Å resolution

HUMAN IMMUNOPROTEASOME 20S PARTICLE IN COMPLEX WITH [(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid

Released:
DOI: 10.2210/pdb7awe/pdb
PDB entry 7awe coloured by chain, front view.
PDB entry 7awe coloured by chain, side view.
PDB entry 7awe coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
M3258 Is a Selective Inhibitor of the Immunoproteasome Subunit LMP7 (β5i) Delivering Efficacy in Multiple Myeloma Models.
Sanderson MP, Friese-Hamim M, Walter-Bausch G, Busch M, Gaus S, Musil D, Rohdich F, Zanelli U, Downey-Kopyscinski SL, Mitsiades CS, Schadt O, Klein M, Esdar C
Mol Cancer Ther 20 1378-1387 (2021)
PMID: 34045234

Function and Biology Details

Reaction catalysed: 
Cleavage of peptide bonds with very broad specificity.
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
hetero 28-mer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-127163 (preferred)
Entry contents:
14 distinct polypeptide molecules
Macromolecules (14 distinct):
Proteasome subunit alpha type-6 Chains: A, O
Molecule details ›
Chains: A, O
Length: 242 amino acids
Theoretical weight: 26.94 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P60900 (Residues: 4-245; Coverage: 98%)
Gene names: PROS27, PSMA6
Sequence domains:
Proteasome subunit alpha type-2 Chains: B, P
Molecule details ›
Chains: B, P
Length: 229 amino acids
Theoretical weight: 25.37 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P25787 (Residues: 5-233; Coverage: 98%)
Gene names: HC3, PSC3, PSMA2
Sequence domains:
Proteasome subunit alpha type-4 Chains: C, Q
Molecule details ›
Chains: C, Q
Length: 256 amino acids
Theoretical weight: 28.89 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P25789 (Residues: 2-257; Coverage: 98%)
Gene names: HC9, PSC9, PSMA4
Sequence domains:
Proteasome subunit alpha type-7 Chains: D, R
Molecule details ›
Chains: D, R
Length: 237 amino acids
Theoretical weight: 26.62 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: O14818 (Residues: 2-238; Coverage: 96%)
Gene names: HSPC, PSMA7
Sequence domains:
Proteasome subunit alpha type-5 Chains: E, S
Molecule details ›
Chains: E, S
Length: 232 amino acids
Theoretical weight: 25.29 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P28066 (Residues: 9-240; Coverage: 96%)
Gene name: PSMA5
Sequence domains:
Proteasome subunit alpha type-1 Chains: F, T
Molecule details ›
Chains: F, T
Length: 236 amino acids
Theoretical weight: 26.5 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P25786 (Residues: 4-239; Coverage: 90%)
Gene names: HC2, NU, PROS30, PSC2, PSMA1
Sequence domains:
Proteasome subunit alpha type-3 Chains: G, U
Molecule details ›
Chains: G, U
Length: 242 amino acids
Theoretical weight: 27 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P25788 (Residues: 5-246; Coverage: 95%)
Gene names: HC8, PSC8, PSMA3
Sequence domains:
Proteasome subunit beta type-9 Chains: H, V
Molecule details ›
Chains: H, V
Length: 199 amino acids
Theoretical weight: 21.3 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P28065 (Residues: 21-219; Coverage: 91%)
Gene names: LMP2, PSMB6i, PSMB9, RING12
Sequence domains: Proteasome subunit
Proteasome subunit beta type-10 Chains: I, W
Molecule details ›
Chains: I, W
Length: 223 amino acids
Theoretical weight: 23.43 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P40306 (Residues: 40-262; Coverage: 82%)
Gene names: LMP10, MECL1, PSMB10
Sequence domains:
Proteasome subunit beta type-3 Chains: J, X
Molecule details ›
Chains: J, X
Length: 204 amino acids
Theoretical weight: 22.84 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P49720 (Residues: 2-205; Coverage: 100%)
Gene name: PSMB3
Sequence domains: Proteasome subunit
Proteasome subunit beta type-2 Chains: K, Y
Molecule details ›
Chains: K, Y
Length: 197 amino acids
Theoretical weight: 22.46 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P49721 (Residues: 1-197; Coverage: 98%)
Gene name: PSMB2
Sequence domains: Proteasome subunit
Proteasome subunit beta type-8 Chains: L, Z
Molecule details ›
Chains: L, Z
Length: 203 amino acids
Theoretical weight: 22.56 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P28062 (Residues: 73-275; Coverage: 74%)
Gene names: LMP7, PSMB5i, PSMB8, RING10, Y2
Sequence domains: Proteasome subunit
Proteasome subunit beta type-1 Chains: M, a
Molecule details ›
Chains: M, a
Length: 213 amino acids
Theoretical weight: 23.58 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P20618 (Residues: 29-241; Coverage: 88%)
Gene names: PSC5, PSMB1
Sequence domains: Proteasome subunit
Proteasome subunit beta type-4 Chains: N, b
Molecule details ›
Chains: N, b
Length: 214 amino acids
Theoretical weight: 23.88 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P28070 (Residues: 46-259; Coverage: 81%)
Gene names: PROS26, PSMB4
Sequence domains: Proteasome subunit

Ligands and Environments

3 bound ligands:
Ligand NA 13 x NA
Ligand SCN 11 x SCN
Ligand S5K 4 x S5K
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I02
Spacegroup: P21
Unit cell:
a: 119.471Å b: 206.048Å c: 162.808Å
α: 90° β: 106.69° γ: 90°
R-values:
R R work R free
0.179 0.178 0.214

Quick links

Citations

8 review citations

A Nut for Every Bolt: Subunit-Selective Inhibitors of the Immunoproteasome and Their Therapeutic Potential.
Huber et al. (2021)
7 more

3 mentions without citation

M3258 Is a Selective Inhibitor of the Immunoproteasome Subunit LMP7 (β5i) Delivering Efficacy in Multiple Myeloma Models.
Sanderson et al. (2021)
2 more