6X4O

Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (compound 21)

Summary for 6X4O

Entry DOI	10.2210/pdb6x4o/pdb
Descriptor	Peptidyl-prolyl cis-trans isomerase A, (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (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	18753.31
Authors	Appleby, T.C.,Paulsen, J.L.,Schmitz, U.,Shivakumar, D. (deposition date: 2020-05-22, 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 (1.5 Å)

Structure validation