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The resonances of bound, <jats:sup>13<\/jats:sup>C\u2010labelled FK506 were assigned and a set of 66 intraligand NOE distance restraints were used to calculate the structure of the bound ligand by distance geometry and restrained molecular dynamics methods. The structure of bound FK506 in solution closely resembles that seen in the X\u2010ray structure [17], except for the allyl region. The differences reflect the influence of intermolecular crystal contacts and have implications for interpretation of the interaction of the FK506\/FKBP complex with its putative biological receptor.<\/jats:p>","DOI":"10.1016\/0014-5793(92)80292-o","type":"journal-article","created":{"date-parts":[[2002,7,25]],"date-time":"2002-07-25T07:42:36Z","timestamp":1027582956000},"page":"89-96","source":"Crossref","is-referenced-by-count":29,"title":["Solution structure of FK506 bound to FKBP\u201012"],"prefix":"10.1002","volume":"302","author":[{"given":"Christopher A.","family":"Lepre","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"John A.","family":"Thomson","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jonathan M.","family":"Moore","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2002,1,16]]},"reference":[{"key":"e_1_2_1_2_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1702904"},{"key":"e_1_2_1_3_1","doi-asserted-by":"publisher","DOI":"10.4049\/jimmunol.143.2.718"},{"key":"e_1_2_1_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/j.1460-2075.1990.tb07893.x"},{"key":"e_1_2_1_5_1","doi-asserted-by":"publisher","DOI":"10.1038\/352803a0"},{"key":"e_1_2_1_6_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.87.23.9231"},{"key":"e_1_2_1_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/0092-8674(91)90124-H"},{"key":"e_1_2_1_8_1","doi-asserted-by":"publisher","DOI":"10.1038\/351248a0"},{"key":"e_1_2_1_9_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1709301"},{"key":"e_1_2_1_10_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.88.21.9483"},{"key":"e_1_2_1_11_1","doi-asserted-by":"publisher","DOI":"10.1038\/353276a0"},{"key":"e_1_2_1_12_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1709302"},{"key":"e_1_2_1_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00019a057"},{"key":"e_1_2_1_14_1","doi-asserted-by":"publisher","DOI":"10.1021\/bi00240a030"},{"key":"e_1_2_1_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/bi00240a029"},{"key":"e_1_2_1_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/jm00113a037"},{"key":"e_1_2_1_17_1","unstructured":"Yamashita M. and Navia M. in preparation."},{"key":"e_1_2_1_18_1","doi-asserted-by":"publisher","DOI":"10.7164\/antibiotics.40.1249"},{"key":"e_1_2_1_19_1","doi-asserted-by":"publisher","DOI":"10.7164\/antibiotics.43.1293"},{"key":"e_1_2_1_20_1","author":"Eccles C.","year":"1989","journal-title":"Xth Meeting of the International Society for Magnetic Resonance"},{"key":"e_1_2_1_21_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2364(90)90306-T"},{"key":"e_1_2_1_22_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2364(90)90262-8"},{"key":"e_1_2_1_23_1","first-page":"586","volume":"85","author":"Otting G.","year":"1989","journal-title":"J. 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