› 2ozr

X-ray diffraction
2.3Å resolution

MMP13 Catalytic Domain Complexed with 4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,4-dihydroquinazolin-3(2H)-yl]methyl}benzoic acid

Released:
DOI: 10.2210/pdb2ozr/pdb
PDB entry 2ozr coloured by chain, front view.
PDB entry 2ozr coloured by chain, side view.
PDB entry 2ozr coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery and characterization of a novel inhibitor of matrix metalloprotease-13 that reduces cartilage damage in vivo without joint fibroplasia side effects.
Johnson AR, Pavlovsky AG, Ortwine DF, Prior F, Man CF, Bornemeier DA, Banotai CA, Mueller WT, McConnell P, Yan C, Baragi V, Lesch C, Roark WH, Wilson M, Datta K, Guzman R, Han HK, Dyer RD
J Biol Chem 282 27781-91 (2007)
PMID: 17623656

Function and Biology Details

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

Structure analysis Details

Assembly composition:
homo octamer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-155290 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Collagenase 3 Chains: A, B, C, D, E, F, G, H
Molecule details ›
Chains: A, B, C, D, E, F, G, H
Length: 170 amino acids
Theoretical weight: 19.07 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P45452 (Residues: 104-270; Coverage: 37%)
Gene name: MMP13
Sequence domains: Matrixin
Structure domains: Collagenase (Catalytic Domain)

Ligands and Environments

4 bound ligands:
Ligand ZN 16 x ZN
Ligand CA 24 x CA
Ligand GG1 8 x GG1
Ligand HAE 4 x HAE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: C2
Unit cell:
a: 161.836Å b: 71.974Å c: 138.13Å
α: 90° β: 124.59° γ: 90°
R-values:
R R work R free
0.253 0.248 0.34
Expression system: Escherichia coli

Quick links

Citations

39 review citations

Role of proinflammatory cytokines in the pathophysiology of osteoarthritis.
Kapoor et al. (2011)
38 more

6 mentions without citation

Strategic targeting of multiple water-mediated interactions: a concise and rational structure-based design approach to potent and selective MMP-13 inhibitors.
Fischer et al. (2013)
5 more