5MOO

Joint X-ray/neutron structure of cationic trypsin in complex with aniline

Summary for 5MOO

Entry DOI	10.2210/pdb5moo/pdb
Related	5MNA 5MNY
Descriptor	Cationic trypsin, CALCIUM ION, phenylazanium, ... (5 entities in total)
Functional Keywords	hydrogen bonding, protonation, protein-ligand interaction, hydrolase
Biological source	Bos taurus (Bovine)
Total number of polymer chains	1
Total formula weight	23554.56
Authors	Schiebel, J.,Schrader, T.E.,Ostermann, A.,Heine, A.,Klebe, G. (deposition date: 2016-12-14, release date: 2017-05-24, Last modification date: 2024-05-01)
Primary citation	Schiebel, J.,Gaspari, R.,Sandner, A.,Ngo, K.,Gerber, H.D.,Cavalli, A.,Ostermann, A.,Heine, A.,Klebe, G. Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin. Angew. Chem. Int. Ed. Engl., 56:4887-4890, 2017 Cited by PubMed: 28371253 DOI: 10.1002/anie.201701038 PDB entries with the same primary citation
Experimental method	NEUTRON DIFFRACTION (1.43 Å) X-RAY DIFFRACTION (1.441 Å)

Structure validation