6X3Y

Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors

Summary for 6X3Y

Entry DOI	10.2210/pdb6x3y/pdb
Descriptor	Peptidyl-prolyl cis-trans isomerase A, tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate (3 entities in total)
Functional Keywords	cyclophilin a, sanglifehrin a, prolyl isomerase, macrocylcic inhibitor, peptidomimetic, isomerase-isomerase inhibitor complex, isomerase/isomerase inhibitor
Biological source	Homo sapiens (Human)
Total number of polymer chains	1
Total formula weight	18778.36
Authors	Appleby, T.C.,Paulsen, J.L.,Schmitz, U.,Shivakumar, D. (deposition date: 2020-05-21, release date: 2020-06-24, Last modification date: 2023-10-18)
Primary citation	Paulsen, J.L.,Yu, H.S.,Sindhikara, D.,Wang, L.,Appleby, T.,Villasenor, A.G.,Schmitz, U.,Shivakumar, D. Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. J.Chem.Inf.Model., 60:3489-3498, 2020 Cited by PubMed: 32539379 DOI: 10.1021/acs.jcim.0c00132 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.4 Å)

Structure validation