› 5uwk

X-ray diffraction
1.6Å resolution

Matrix metalloproteinase-13 complexed with selective inhibitor compound (S)-10a

Released:
DOI: 10.2210/pdb5uwk/pdb
PDB entry 5uwk coloured by chain, front view.
PDB entry 5uwk coloured by chain, side view.
PDB entry 5uwk coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-Based Design and Synthesis of Potent and Selective Matrix Metalloproteinase 13 Inhibitors.
Choi JY, Fuerst R, Knapinska AM, Taylor AB, Smith L, Cao X, Hart PJ, Fields GB, Roush WR
J Med Chem 60 5816-5825 (2017)
PMID: 28653849

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-155286 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Collagenase 3 Chains: A, B
Molecule details ›
Chains: A, B
Length: 172 amino acids
Theoretical weight: 19.37 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P45452 (Residues: 104-274; Coverage: 38%)
Gene name: MMP13
Sequence domains: Matrixin
Structure domains: Collagenase (Catalytic Domain)

Ligands and Environments

3 bound ligands:
Ligand ZN 4 x ZN
Ligand CA 6 x CA
Ligand 8OM 2 x 8OM
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 24-ID-E
Spacegroup: P212121
Unit cell:
a: 45.784Å b: 57.155Å c: 120.564Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.15 0.148 0.199
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

5 review citations

The Rebirth of Matrix Metalloproteinase Inhibitors: Moving Beyond the Dogma.
Fields GB. (2019)
4 more

1 mention without citation

Structure-Based Design and Synthesis of Potent and Selective Matrix Metalloproteinase 13 Inhibitors.
Choi et al. (2017)