› 1qf2

X-ray diffraction
2.06Å resolution

THERMOLYSIN (E.C.3.4.24.27) COMPLEXED WITH (2-SULPHANYL-3-PHENYLPROPANOYL)-GLY-(5-PHENYLPROLINE). PARAMETERS FOR ZN-MONODENTATION OF MERCAPTOACYLDIPEPTIDES IN METALLOENDOPEPTIDASE

Released:
DOI: 10.2210/pdb1qf2/pdb
PDB entry 1qf2 coloured by chain, front view.
PDB entry 1qf2 coloured by chain, side view.
PDB entry 1qf2 coloured by chain, top view.
Source organism: Bacillus thermoproteolyticus
Primary publication:
Crystal structures of alpha-mercaptoacyldipeptides in the thermolysin active site: structural parameters for a Zn monodentation or bidentation in metalloendopeptidases.
Gaucher JF, Selkti M, Tiraboschi G, Prangé T, Roques BP, Tomas A, Fournié-Zaluski MC
Biochemistry 38 12569-76 (1999)
PMID: 10504225

Function and Biology Details

Reaction catalysed: 
Preferential cleavage: -|-Leu > -|-Phe.
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-133580 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Thermolysin Chain: A
Molecule details ›
Chain: A
Length: 316 amino acids
Theoretical weight: 34.36 KDa
Source organism: Bacillus thermoproteolyticus
UniProt:
  • Canonical: P00800 (Residues: 233-548; Coverage: 61%)
Gene name: npr
Sequence domains:
Structure domains:

Ligands and Environments

4 bound ligands:
Ligand ZN 1 x ZN
Ligand CA 4 x CA
Ligand TI3 1 x TI3
Ligand DMS 3 x DMS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: LURE BEAMLINE DW32
Spacegroup: P6122
Unit cell:
a: 93.5Å b: 93.5Å c: 131.3Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.159 0.159 0.222

Quick links

Citations

1 review citation

The thermolysin family (M4) of enzymes: therapeutic and biotechnological potential.
Adekoya et al. (2009)
24 other articles

1 mention without citation

Assessment of programs for ligand binding affinity prediction.
Kim et al. (2008)