› 2i3i

X-ray diffraction
2.3Å resolution

Structure of an ML-IAP/XIAP chimera bound to a peptidomimetic

Released:
DOI: 10.2210/pdb2i3i/pdb
PDB entry 2i3i coloured by chain, front view.
PDB entry 2i3i coloured by chain, side view.
PDB entry 2i3i coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design, synthesis, and biological activity of a potent Smac mimetic that sensitizes cancer cells to apoptosis by antagonizing IAPs.
Zobel K, Wang L, Varfolomeev E, Franklin MC, Elliott LO, Wallweber HJ, Okawa DC, Flygare JA, Vucic D, Fairbrother WJ, Deshayes K
ACS Chem Biol 1 525-33 (2006)
PMID: 17168540

Function and Biology Details

Reaction catalysed: 
S-ubiquitinyl-[E2 ubiquitin-conjugating enzyme]-L-cysteine + [acceptor protein]-L-lysine = [E2 ubiquitin-conjugating enzyme]-L-cysteine + N(6)-ubiquitinyl-[acceptor protein]-L-lysine
Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domain:
Structure domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-188400 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Baculoviral IAP repeat-containing protein 7 30kDa subunit Chains: A, B
Molecule details ›
Chains: A, B
Length: 133 amino acids
Theoretical weight: 14.98 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q96CA5 (Residues: 63-171; Coverage: 37%)
Gene names: BIRC7, KIAP, LIVIN, MLIAP, RNF50, UNQ5800/PRO19607/PRO21344
Sequence domains: Inhibitor of Apoptosis domain
Structure domains: Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A

Ligands and Environments

5 bound ligands:
Ligand ZN 2 x ZN
Ligand 618 2 x 618
Ligand LI 1 x LI
Ligand BTB 1 x BTB
Ligand EDO 2 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: P41212
Unit cell:
a: 87.356Å b: 87.356Å c: 73.196Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.189 0.188 0.224
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

22 review citations

Reaching for high-hanging fruit in drug discovery at protein-protein interfaces.
Wells et al. (2007)
21 more

2 mentions without citation

DeltaFosB induces osteosclerosis and decreases adipogenesis by two independent cell-autonomous mechanisms.
Kveiborg et al. (2004)
1 more