› 5f03

X-ray diffraction
1.94Å resolution

TRYPTASE B2 IN COMPLEX WITH 5-(3-Aminomethyl-phenoxymethyl)-3-[3-(2-chloro-pyridin-3-ylethynyl)-phenyl]-oxazolidin-2-one; compound with trifluoro-acetic acid

Released:
DOI: 10.2210/pdb5f03/pdb
PDB entry 5f03 coloured by chain, front view.
PDB entry 5f03 coloured by chain, side view.
PDB entry 5f03 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
A Real-World Perspective on Molecular Design.
Kuhn B, Guba W, Hert J, Banner D, Bissantz C, Ceccarelli S, Haap W, Körner M, Kuglstatter A, Lerner C, Mattei P, Neidhart W, Pinard E, Rudolph MG, Schulz-Gasch T, Woltering T, Stahl M
J Med Chem 59 4087-102 (2016)
PMID: 26878596

Function and Biology Details

Reaction catalysed: 
Preferential cleavage: Arg-|-, Lys-|-, but with more restricted specificity than trypsin.
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-172369 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Tryptase alpha/beta-1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 245 amino acids
Theoretical weight: 27.49 KDa
Source organism: Homo sapiens
Expression system: Komagataella pastoris
UniProt:
  • Canonical: Q15661 (Residues: 31-275; Coverage: 95%)
Gene names: TPS1, TPS2, TPSAB1, TPSB1
Sequence domains: Trypsin
Structure domains: Trypsin-like serine proteases

Ligands and Environments

1 bound ligand:
Ligand 5TA 2 x 5TA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ENRAF-NONIUS FR591
Spacegroup: P3121
Unit cell:
a: 78.34Å b: 78.34Å c: 165.95Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.157 0.155 0.2
Expression system: Komagataella pastoris

Quick links

Citations

3 review citations

Use of Integrated Computational Approaches in the Search for New Therapeutic Agents.
Persico et al. (2016)
2 more