› 1b8y

X-ray diffraction
2Å resolution

X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXED WITH NON-PEPTIDE INHIBITORS: IMPLICATIONS FOR INHIBITOR SELECTIVITY

Released:
DOI: 10.2210/pdb1b8y/pdb
PDB entry 1b8y coloured by chain, front view.
PDB entry 1b8y coloured by chain, side view.
PDB entry 1b8y coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity.
Pavlovsky AG, Williams MG, Ye QZ, Ortwine DF, Purchase CF, White AD, Dhanaraj V, Roth BD, Johnson LL, Hupe D, Humblet C, Blundell TL
Protein Sci 8 1455-62 (1999)
PMID: 10422833

Function and Biology Details

Reaction catalysed: 
Preferential cleavage where P1', P2' and P3' are hydrophobic residues.
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domain:

Structure analysis Details

Assemblies composition:
monomeric (preferred)
homo dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-140079 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Stromelysin-1 Chain: A
Molecule details ›
Chain: A
Length: 167 amino acids
Theoretical weight: 18.79 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P08254 (Residues: 100-266; Coverage: 36%)
Gene names: MMP3, STMY1
Sequence domains: Matrixin
Structure domains: Collagenase (Catalytic Domain)

Ligands and Environments

4 bound ligands:
Ligand ZN 2 x ZN
Ligand CA 3 x CA
Ligand SO4 1 x SO4
Ligand IN7 1 x IN7
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: P41212
Unit cell:
a: 69.97Å b: 69.97Å c: 77.67Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.197 0.197 0.214
Expression system: Escherichia coli

Quick links

Citations

5 review citations

Future challenges facing the development of specific active-site-directed synthetic inhibitors of MMPs.
Cuniasse et al. (2005)
4 more

6 mentions without citation

Mechanisms of Proteolytic Enzymes and Their Inhibition in QM/MM Studies.
Elsässer et al. (2021)
5 more