6X3R

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

Summary for 6X3R

Entry DOI	10.2210/pdb6x3r/pdb
Descriptor	Peptidyl-prolyl cis-trans isomerase A, methyl (3~{S})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-1,2-diazinane-3-carboxylate (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	18680.21
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 (1.8 Å)

Structure validation