8FAU

Masking thiol reactivity with thioamide-based MBPs- carbonic anhydrase II complexed with 4-phenylthiazole-2(3H)-thione

Summary for 8FAU

Entry DOI	10.2210/pdb8fau/pdb
Related	8FAL
Descriptor	Carbonic anhydrase 2, 4-phenyl-1,3-thiazole-2(3H)-thione, ZINC ION, ... (5 entities in total)
Functional Keywords	human carbonic anhydrases, matrix metalloproteinases, metal binding pharmacophore, fragment based drug discovery, lyase, lyase-inhibitor complex, lyase/inhibitor
Biological source	Homo sapiens (human)
Total number of polymer chains	1
Total formula weight	29643.82
Authors	Kohlbrand, A.J.,Seo, H. (deposition date: 2022-11-28, release date: 2023-03-01, Last modification date: 2024-05-22)
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 (1.44 Å)

Structure validation