6SAY

Human Carbonic Anhydrase II in complex with fragment.

Summary for 6SAY

Entry DOI	10.2210/pdb6say/pdb
Related	5M78 6RM1 6RMP 6S9Z 6SAC 6SAS
Descriptor	Carbonic anhydrase 2, ZINC ION, MERCURY (II) ION, ... (7 entities in total)
Functional Keywords	inhibitor, complex, co2 conversion, lyase
Biological source	Homo sapiens (Human)
Total number of polymer chains	1
Total formula weight	31051.21
Authors	Gloeckner, S.,Heine, A.,Klebe, G. (deposition date: 2019-07-18, release date: 2020-04-15, Last modification date: 2024-01-24)
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: 32235320 DOI: 10.3390/biom10040518 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (0.95 Å)

Structure validation