PDBsum entry 2pjt

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protein ligands metals Protein-protein interface(s) links
Hydrolase PDB id
Jmol PyMol
Protein chains
162 a.a. *
347 ×4
_ZN ×8
_CA ×10
Waters ×112
* Residue conservation analysis
PDB id:
Name: Hydrolase
Title: Crystal structure of the catalytic domain of mmp-13 complexed with way-344
Structure: Collagenase 3. Chain: a, b, c, d. Fragment: catalytic domain: residues 104-268. Synonym: matrix metalloproteinase-13, mmp-13. Engineered: yes
Source: Homo sapiens. Human. Organism_taxid: 9606. Gene: mmp13. Expressed in: escherichia coli bl21(de3). Expression_system_taxid: 469008.
2.80Å     R-factor:   0.212     R-free:   0.270
Authors: Z.Xu,A.Huang,F.Lovering,J.I.Levin,L.Mosyak
Key ref: A.Huang et al. (2007). Structure-based design of TACE selective inhibitors: manipulations in the S1'-S3' pocket. Bioorg Med Chem, 15, 6170-6181. PubMed id: 17606376
16-Apr-07     Release date:   22-Apr-08    
Go to PROCHECK summary

Protein chains
Pfam   ArchSchema ?
P45452  (MMP13_HUMAN) -  Collagenase 3
471 a.a.
162 a.a.
Key:    PfamA domain  Secondary structure  CATH domain

 Enzyme reactions 
   Enzyme class: E.C.3.4.24.-  - ?????
[IntEnz]   [ExPASy]   [KEGG]   [BRENDA]
 Gene Ontology (GO) functional annotation 
  GO annot!
  Cellular component     extracellular region   2 terms 
  Biological process     collagen catabolic process   2 terms 
  Biochemical function     metallopeptidase activity     3 terms  


Bioorg Med Chem 15:6170-6181 (2007)
PubMed id: 17606376  
Structure-based design of TACE selective inhibitors: manipulations in the S1'-S3' pocket.
A.Huang, D.Joseph-McCarthy, F.Lovering, L.Sun, W.Wang, W.Xu, Y.Zhu, J.Cui, Y.Zhang, J.I.Levin.
A series of beta-sulfonyl hydroxamate TACE inhibitors, bearing a butynylamino or a butynyloxy P1' group, was designed and synthesized. Of the compounds investigated, 22 has excellent potency against isolated TACE enzyme, shows good selectivity over MMP-2 and MMP-13, and oral activity in an in vivo mouse model of TNF-alpha production.

Literature references that cite this PDB file's key reference

  PubMed id Reference
20184396 M.Gooz (2010).
ADAM-17: the enzyme that does it all.
  Crit Rev Biochem Mol Biol, 45, 146-169.  
20486929 M.S.Bahia, and O.Silakari (2010).
Tumor necrosis factor alpha converting enzyme: an encouraging target for various inflammatory disorders.
  Chem Biol Drug Des, 75, 415-443.  
19662664 H.van Goor, W.B.Melenhorst, A.J.Turner, and S.T.Holgate (2009).
Adamalysins in biology and disease.
  J Pathol, 219, 277-286.  
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