5M78
Human Carbonic Anhydrase II in complex with fragment-like inhibitor.
Summary for 5M78
| Entry DOI | 10.2210/pdb5m78/pdb |
| Descriptor | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ZINC ION, ... (6 entities in total) |
| Functional Keywords | protein-ligand-complex, lyase |
| Biological source | Homo sapiens (Human) |
| Total number of polymer chains | 1 |
| Total formula weight | 30409.95 |
| Authors | Gloeckner, S.,Heine, A.,Klebe, G. (deposition date: 2016-10-27, release date: 2017-12-20, Last modification date: 2024-01-17) |
| Primary citation | Glockner, S.,Heine, A.,Klebe, G. A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II. Biomolecules, 10:-, 2020 Cited by PubMed Abstract: Fragment screening is a powerful tool to identify and characterize binding pockets in proteins. We herein present the results of a proof-of-concept screening campaign of a versatile 96-entry fragment library from our laboratory against the drug target and model protein human carbonic anhydrase II. The screening revealed a novel chemotype for carbonic anhydrase inhibition, as well as less common non-covalent interaction types and unexpected covalent linkages. Lastly, different runs of the PanDDA tool reveal a practical hint for its application. PubMed: 32235320DOI: 10.3390/biom10040518 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.077 Å) |
Structure validation
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