{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,10,26]],"date-time":"2023-10-26T16:11:00Z","timestamp":1698336660221},"reference-count":18,"publisher":"Wiley","issue":"10","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3629,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1994,10]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Sensitivity analysis techniques are applied to the FKBP\u2013FK506 and FKBP\u2013rapamycin complexes to quantify the conformational relationships between FKBP and its ligands. Crystal structures of the two FKBP complexes are energy minimized in the Amber force field using a continuum solvent model, and derived Green's function sensitivity coefficients are developed to describe the relationship between the \u03d5, \u03c8, and \u03c7<jats:sub>1<\/jats:sub> torsional angles of the FKBP residues and the bound ligand macrocycle torsional angles. Sensitivity analysis is applied to the entire FKBP structure and reveals that the local conformation of the residues of the 80s and 50s loops and of the active site are sensitive to the ligand conformation. The analysis also reveals that the torsional angles controlling the orientation of the amide and keto carbonyls of FK506 are sensitive to the aromatic side chains in the FKBP carbonyl binding pocket. \u00a9 1994 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540151004","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:03:57Z","timestamp":1104627837000},"page":"1074-1090","source":"Crossref","is-referenced-by-count":0,"title":["Conformational sensitivity analysis of FKBP\u2013FK506\/rapamycin complexes"],"prefix":"10.1002","volume":"15","author":[{"given":"Roberta","family":"Susnow","sequence":"first","affiliation":[]},{"given":"Nancie","family":"Senko","sequence":"additional","affiliation":[]},{"given":"Timothy","family":"Ocain","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.1702904"},{"key":"e_1_2_1_2_3","doi-asserted-by":"publisher","DOI":"10.1097\/00007890-199108000-00001"},{"key":"e_1_2_1_2_4","doi-asserted-by":"crossref","first-page":"365","DOI":"10.1016\/0092-8674(92)90158-9","volume":"70","author":"Chreiber S. 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