› 2i3h

X-ray diffraction
1.62Å resolution

Structure of an ML-IAP/XIAP chimera bound to a 4-mer peptide (AVPW)

Released:
DOI: 10.2210/pdb2i3h/pdb
PDB entry 2i3h coloured by chain, front view.
PDB entry 2i3h coloured by chain, side view.
PDB entry 2i3h 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

Assemblies composition:
hetero dimer (preferred)
hetero octamer
hetero tetramer
hetero hexamer
hetero trimer
Assembly name:
PDBe Complex ID:
PDB-CPX-162740 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
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
AVPW peptide Chains: C, D
Molecule details ›
Chains: C, D
Length: 4 amino acids
Theoretical weight: 472 Da
Source organism: Homo sapiens
Expression system: Not provided

Ligands and Environments

4 bound ligands:
Ligand ZN 2 x ZN
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: APS BEAMLINE 19-BM
Spacegroup: P41212
Unit cell:
a: 87.541Å b: 87.541Å c: 73.876Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.162 0.161 0.18
Expression systems:
  • Escherichia coli BL21(DE3)
  • Not provided

Quick links

Citations

22 review citations

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

3 mentions without citation

A Network Pharmacology Study on the Mechanisms of the Herbal Extract, Christina Loosestrife, for the Treatment of Nephrolithiasis.
Yu et al. (2020)
2 more