› 6hgf

X-ray diffraction
1.65Å resolution

Crystal structure of Alpha1-antichymotrypsin variant NewBG-II: a new binding globulin in complex with cortisol

Released:
DOI: 10.2210/pdb6hgf/pdb
PDB entry 6hgf coloured by chain, front view.
PDB entry 6hgf coloured by chain, side view.
PDB entry 6hgf coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
NewBG: A surrogate corticosteroid-binding globulin with an unprecedentedly high ligand release efficacy.
Gardill BR, Schmidt K, Muller YA
J Struct Biol 207 169-182 (2019)
PMID: 31103428

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-133792 (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: 41.85 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P01011 (Residues: 26-383; Coverage: 90%)
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: 4.75 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P01011 (Residues: 384-423; Coverage: 10%)
Gene names: AACT, GIG24, GIG25, SERPINA3

Ligands and Environments

2 bound ligands:
Ligand EDO 2 x EDO
Ligand HCY 1 x HCY
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.1
Spacegroup: P212121
Unit cell:
a: 72.3Å b: 75.58Å c: 79.88Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.159 0.157 0.187
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 mention without citation

De novo prediction of explicit water molecule positions by a novel algorithm within the protein design software MUMBO.
Kriegel et al. (2023)