› 4a7b

X-ray diffraction
2.2Å resolution

MMP13 IN COMPLEX WITH A NOVEL SELECTIVE NON ZINC BINDING INHIBITOR CMPD22

Released:
DOI: 10.2210/pdb4a7b/pdb
PDB entry 4a7b coloured by chain, front view.
PDB entry 4a7b coloured by chain, side view.
PDB entry 4a7b coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Lead optimisation of selective non-zinc binding inhibitors of MMP13. Part 2.
De Savi C, Morley AD, Nash I, Karoutchi G, Page K, Ting A, Gerhardt S
Bioorg Med Chem Lett 22 271-7 (2012)
PMID: 22153941

Function and Biology Details

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

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-155289 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Collagenase 3 Chains: A, B
Molecule details ›
Chains: A, B
Length: 169 amino acids
Theoretical weight: 19.02 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: P45452 (Residues: 104-272; Coverage: 37%)
Gene name: MMP13
Sequence domains: Matrixin
Structure domains: Collagenase (Catalytic Domain)

Ligands and Environments

7 bound ligands:
Ligand 3W5 1 x 3W5
Ligand HAE 2 x HAE
Ligand GOL 2 x GOL
Ligand ZN 4 x ZN
Ligand CA 4 x CA
Ligand NA 2 x NA
Ligand 3W4 1 x 3W4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E
Spacegroup: C2
Unit cell:
a: 135.854Å b: 36.22Å c: 95.568Å
α: 90° β: 131.1° γ: 90°
R-values:
R R work R free
0.196 0.193 0.253
Expression system: Escherichia coli BL21

Quick links

Citations

3 citation in other articles

Merging allosteric and active site binding motifs: de novo generation of target selectivity and potency via natural-product-derived fragments.
Lanz et al. (2015)
2 more