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: 32539379DOI: 10.1021/acs.jcim.0c00132 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.4 Å) |
Structure validation
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