› 6ftp

X-ray diffraction
1.8Å resolution

Crystal form 1 of Alpha1-antichymotrypsin variant DBS-II-allo: an allosterically modulated drug-binding serpin for doxorubicin

Released:
DOI: 10.2210/pdb6ftp/pdb
PDB entry 6ftp coloured by chain, front view.
PDB entry 6ftp coloured by chain, side view.
PDB entry 6ftp coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design of an allosterically modulated doxycycline and doxorubicin drug-binding protein.
Schmidt K, Gardill BR, Kern A, Kirchweger P, Börsch M, Muller YA
Proc Natl Acad Sci U S A 115 5744-5749 (2018)
PMID: 29760101

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-524543 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Alpha-1-antichymotrypsin His-Pro-less Chain: A
Molecule details ›
Chain: A
Length: 369 amino acids
Theoretical weight: 41.99 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P01011 (Residues: 26-383; Coverage: 90%)
  • Best match: P01011-2 (Residues: 26-216)
Gene names: AACT, GIG24, GIG25, SERPINA3
Sequence domains: Serpin (serine protease inhibitor)
Structure domains:
Alpha-1-antichymotrypsin His-Pro-less Chain: B
Molecule details ›
Chain: B
Length: 40 amino acids
Theoretical weight: 4.72 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P01011 (Residues: 386-423; Coverage: 10%)
Gene names: AACT, GIG24, GIG25, SERPINA3

Ligands and Environments

2 bound ligands:
Ligand EDO 3 x EDO
Ligand DM2 1 x DM2
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.2
Spacegroup: P3121
Unit cell:
a: 84.24Å b: 84.24Å c: 97.443Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.196 0.195 0.221
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Alpha-1-antichymotrypsin as a novel biomarker for diagnosis, prognosis, and therapy prediction in human diseases.
Jin et al. (2022)
4 other articles

1 mention without citation

Design of an allosterically modulated doxycycline and doxorubicin drug-binding protein.
Schmidt et al. (2018)