› 6uqd

X-ray diffraction
2.02Å resolution

Co-complex of S. pyogenes 10782 streptopain bound with a SuFEx-based optimized small molecule inhibitor

Released:
DOI: 10.2210/pdb6uqd/pdb
PDB entry 6uqd coloured by chain, front view.
PDB entry 6uqd coloured by chain, side view.
PDB entry 6uqd coloured by chain, top view.
Source organism: Streptococcus pyogenes
Primary publication:
Sulfur(VI) Fluoride Exchange (SuFEx)-Enabled High-Throughput Medicinal Chemistry.
Kitamura S, Zheng Q, Woehl JL, Solania A, Chen E, Dillon N, Hull MV, Kotaniguchi M, Cappiello JR, Kitamura S, Nizet V, Sharpless KB, Wolan DW
J Am Chem Soc 142 10899-10904 (2020)
PMID: 32479075

Function and Biology Details

Reaction catalysed: 
Preferential cleavage with hydrophobic residues at P2, P1 and P1'.
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-142885 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Streptopain Chains: A, B
Molecule details ›
Chains: A, B
Length: 380 amino acids
Theoretical weight: 41.55 KDa
Source organism: Streptococcus pyogenes
Expression system: Escherichia coli
UniProt:
  • Canonical: P0C0J0 (Residues: 28-398; Coverage: 100%)
Gene name: speB
Sequence domains:

Ligands and Environments

1 bound ligand:
Ligand QF4 2 x QF4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL12-2
Spacegroup: P21
Unit cell:
a: 45.624Å b: 115.516Å c: 50.265Å
α: 90° β: 112.58° γ: 90°
R-values:
R R work R free
0.217 0.215 0.257
Expression system: Escherichia coli

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Citations

8 review citations

Strategies for Tuning the Selectivity of Chemical Probes that Target Serine Hydrolases.
Faucher et al. (2020)
7 more

1 mention without citation

Sulfur(VI) Fluoride Exchange (SuFEx)-Enabled High-Throughput Medicinal Chemistry.
Kitamura et al. (2020)