› 9f9a

X-ray diffraction
2.91Å resolution

Crystal structure of MUS81-EME1 bound by compound 12.

Released:
DOI: 10.2210/pdb9f9a/pdb
PDB entry 9f9a coloured by chain, front view.
PDB entry 9f9a coloured by chain, side view.
PDB entry 9f9a coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fragment-Based Discovery of Novel MUS81 Inhibitors.
Collie GW, Börjesson U, Chen Y, Dong Z, Di Fruscia P, Gohlke A, Hoyle A, Hunt TA, Jesani MH, Luo H, Luptak J, Milbradt AG, Narasimhan P, Packer M, Patel S, Qiao J, Storer RI, Stubbs CJ, Tart J, Truman C, Wang AT, Wheeler MG, Winter-Holt J
ACS Med Chem Lett 15 1151-1158 (2024)
PMID: 39015284

Function and Biology Details

Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-188365 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Crossover junction endonuclease MUS81 Chains: A, C, E, G
Molecule details ›
Chains: A, C, E, G
Length: 308 amino acids
Theoretical weight: 34.16 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q96NY9 (Residues: 246-551; Coverage: 56%)
Gene name: MUS81
Sequence domains:
Crossover junction endonuclease EME1 Chains: B, D, F, H
Molecule details ›
Chains: B, D, F, H
Length: 326 amino acids
Theoretical weight: 36.14 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q96AY2 (Residues: 246-570; Coverage: 57%)
Gene names: EME1, MMS4
Sequence domains:

Ligands and Environments

2 bound ligands:
Ligand A1IA6 4 x A1IA6
Ligand MG 8 x MG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04
Spacegroup: P212121
Unit cell:
a: 111.869Å b: 124.348Å c: 217.571Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.245 0.243 0.278
Expression system: Escherichia coli

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