› 2yig

X-ray diffraction
1.7Å resolution

MMP13 in complex with a novel selective non zinc binding inhibitor

Released:
DOI: 10.2210/pdb2yig/pdb
PDB entry 2yig coloured by chain, front view.
PDB entry 2yig coloured by chain, side view.
PDB entry 2yig coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Selective non zinc binding inhibitors of MMP13.
De Savi C, Morley AD, Ting A, Nash I, Karabelas K, Wood CM, James M, Norris SJ, Karoutchi G, Rankine N, Hamlin G, Macfaul PA, Ryan D, Baker SV, Hargreaves D, Gerhardt S
Bioorg Med Chem Lett 21 4215-9 (2011)
PMID: 21669521

Function and Biology Details

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

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-155288 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Collagenase 3 Chains: A, B
Molecule details ›
Chains: A, B
Length: 171 amino acids
Theoretical weight: 19.24 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: P45452 (Residues: 104-274; Coverage: 38%)
Gene name: MMP13
Sequence domains: Matrixin
Structure domains: Collagenase (Catalytic Domain)

Ligands and Environments

4 bound ligands:
Ligand 5EL 2 x 5EL
Ligand ZN 4 x ZN
Ligand CA 4 x CA
Ligand NA 3 x NA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE BM14
Spacegroup: C2
Unit cell:
a: 134.417Å b: 36.074Å c: 95.206Å
α: 90° β: 131.49° γ: 90°
R-values:
R R work R free
0.186 0.184 0.221
Expression system: Escherichia coli BL21

Quick links

Citations

2 review citations

Overview of MMP-13 as a Promising Target for the Treatment of Osteoarthritis.
Hu et al. (2021)
1 more

2 mentions without citation

Synthesis of functionalized cinnamaldehyde derivatives by an oxidative Heck reaction and their use as starting materials for preparation of Mycobacterium tuberculosis 1-deoxy-D-xylulose-5-phosphate reductoisomerase inhibitors.
Nordqvist et al. (2011)
1 more