2PJT

Crystal structure of the catalytic domain of MMP-13 complexed with WAY-344

Summary for 2PJT

Entry DOI	10.2210/pdb2pjt/pdb
Related	1ZTQ
Descriptor	Collagenase 3, ZINC ION, CALCIUM ION, ... (5 entities in total)
Functional Keywords	mmps, metalloprotease, hydrolase, mmp-13, collagenase, zinc chelator, hydroxamate, hydrophobic s1', p1' group, calcium, collagen degradation, disease mutation, extracellular matrix, glycoprotein, metal-binding, polymorphism, secreted, zymogen
Biological source	Homo sapiens (human)
Cellular location	Secreted, extracellular space, extracellular matrix (Probable): P45452
Total number of polymer chains	4
Total formula weight	77217.60
Authors	Xu, Z.,Huang, A.,Lovering, F.,Levin, J.I.,Mosyak, L. (deposition date: 2007-04-16, release date: 2008-04-22, Last modification date: 2023-08-30)
Primary citation	Huang, A.,Joseph-McCarthy, D.,Lovering, F.,Sun, L.,Wang, W.,Xu, W.,Zhu, Y.,Cui, J.,Zhang, Y.,Levin, J.I. Structure-based design of TACE selective inhibitors: manipulations in the S1'-S3' pocket. Bioorg.Med.Chem., 15:6170-6181, 2007 Cited by PubMed Abstract: 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. PubMed: 17606376 DOI: 10.1016/j.bmc.2007.06.031 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.8 Å)

Structure validation