eprintid: 10117136 rev_number: 14 eprint_status: archive userid: 608 dir: disk0/10/11/71/36 datestamp: 2020-12-14 11:17:36 lastmod: 2021-09-30 22:42:31 status_changed: 2020-12-14 11:17:36 type: article metadata_visibility: show creators_name: Li, K creators_name: Yatsunyk, L creators_name: Neidle, S title: Water spines and networks in G-quadruplex structures ispublished: inpress divisions: UCL divisions: B02 divisions: C08 divisions: D10 note: © The Author(s) 2020. Published by Oxford University Press on behalf of Nucleic Acids Research. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/). abstract: Quadruplex DNAs can fold into a variety of distinct topologies, depending in part on loop types and orientations of individual strands, as shown by high-resolution crystal and NMR structures. Crystal structures also show associated water molecules. We report here on an analysis of the hydration arrangements around selected folded quadruplex DNAs, which has revealed several prominent features that re-occur in related structures. Many of the primary-sphere water molecules are found in the grooves and loop regions of these structures. At least one groove in anti-parallel and hybrid quadruplex structures is long and narrow and contains an extensive spine of linked primary-sphere water molecules. This spine is analogous to but fundamentally distinct from the well-characterized spine observed in the minor groove of A/T-rich duplex DNA, in that every water molecule in the continuous quadruplex spines makes a direct hydrogen bond contact with groove atoms, principally phosphate oxygen atoms lining groove walls and guanine base nitrogen atoms on the groove floor. By contrast, parallel quadruplexes do not have extended grooves, but primary-sphere water molecules still cluster in them and are especially associated with the loops, helping to stabilize loop conformations. date: 2020-12-08 date_type: published official_url: https://doi.org/10.1093/nar/gkaa1177 oa_status: green full_text_type: pub language: eng primo: open primo_central: open_green verified: verified_manual elements_id: 1835853 doi: 10.1093/nar/gkaa1177 pii: 6027822 lyricists_name: Neidle, Stephen lyricists_id: SNEID18 actors_name: Neidle, Stephen actors_name: Harris, Jean actors_id: SNEID18 actors_id: JAHAR68 actors_role: owner actors_role: impersonator full_text_status: public publication: Nucleic Acids Research event_location: England citation: Li, K; Yatsunyk, L; Neidle, S; (2020) Water spines and networks in G-quadruplex structures. Nucleic Acids Research 10.1093/nar/gkaa1177 <https://doi.org/10.1093/nar%2Fgkaa1177>. (In press). Green open access document_url: https://discovery.ucl.ac.uk/id/eprint/10117136/1/gkaa1177.pdf