6RM1

Human Carbonic Anhydrase II in complex with fragment.

Summary for 6RM1

Entry DOI	10.2210/pdb6rm1/pdb
Related	5M78
Descriptor	Carbonic anhydrase 2, (4-CARBOXYPHENYL)(CHLORO)MERCURY, DIMETHYL SULFOXIDE, ... (6 entities in total)
Functional Keywords	inhibitor, complex, co2 conversion, lyase
Biological source	Homo sapiens (Human)
Total number of polymer chains	1
Total formula weight	30457.46
Authors	Gloeckner, S.,Heine, A.,Klebe, G. (deposition date: 2019-05-03, 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 (1.68 Å)

Structure validation