8FAL

Masking thiol reactivity with thioamide-based MBPs- carbonic anhydrase II complexed with benzo[d]thiazole-2(3H)-thione

Summary for 8FAL

Entry DOI	10.2210/pdb8fal/pdb
Descriptor	Carbonic anhydrase 2, ZINC ION, 1,3-benzothiazole-2(3H)-thione, ... (6 entities in total)
Functional Keywords	human carbonic anhydrases, matrix metalloproteinases, metal binding pharmacophore, fragment based drug discovery, lyase
Biological source	Homo sapiens (human)
Total number of polymer chains	1
Total formula weight	29921.56
Authors	Kohlbrand, A.J.,Seo, H. (deposition date: 2022-11-28, release date: 2023-03-01, Last modification date: 2023-11-08)
Primary citation	Seo, H.,Kohlbrand, A.J.,Stokes, R.W.,Chung, J.,Cohen, S.M. Masking thiol reactivity with thioamide, thiourea, and thiocarbamate-based MBPs. Chem.Commun.(Camb.), 59:2283-2286, 2023 Cited by PubMed Abstract: Thioamides, thioureas, and thiocarbamates are introduced as stable, sulfur-based metal-binding pharmacophores (MBPs) for use in metalloenzyme fragment-based drug discovery (mFBDD). MBP reactivity, bioactivity, and structural studies show that these molecules can act as ligands for Zn(II)-dependent metalloenzymes including human carbonic anhydrase II (hCAII) and matrix metalloproteinase-2 (MMP-2). PubMed: 36735025 DOI: 10.1039/d2cc06596g PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.37 Å)

Structure validation