TY - JOUR
T1 - Molecular structure of deoxyadenjlyl-3′-methylphosphonate-5′thymldine dlhydrate, (d-ApT-2H2O), a dinudeodde monophosphate with neutral pbosphodiester backbone. An X-ray crystal study
AU - Chacko, K. K.
AU - Lindner, K.
AU - Saenger, W.
AU - Miller, P. S.
N1 - Funding Information:
K.K. Chacko thanks the Alexander von Humboldt Stiftung for the award of a fellowship. All computations were carried out using the UNIVAC 11/82 of the Gesellschaft fUr Wissen-schaftliche Datenverarbeitung, GOttingen. This work was supported in part by a grant from the National Institutes of Health, GM 16066, to Professor Paul O.P. Ts'o whose interest and encouragement is gratefully acknowledged.
PY - 1983/5/11
Y1 - 1983/5/11
N2 - dAPT, a modified deoxyribose dinucleoaide phosphate with an uncharged methylphosphonate group, crystallizes as dihy-drate in space group P2.2.2, a = 9.629(3), b = 20.884(6) and c = 14.173 (4)Å Z = 4. The structure has been determined using 2176 X-ray diffractometer reflections and refined to a final R of 0.105. Torsion angles about P-0(5′) and P-0(3′) bonds are -91.8° and 117-8°. The former is in the normal (-)gauche range while the latter is eclipsed. Bases are oriented anti, the sugar of adenosine is puckered T3 (C(2′)endo) whereas that of thymidine displays puckering disorder with-major and minor occupancy sites. Major site is a half-chair 2T (C(2′ )endo-C(1′)exo) and minor site an envelope 3kT2 (C(31 )endo). Adenine and thymine bases of symmetry related molecules form reversed Hoogsteen type base pairs, water molecules are disordered in the crystal lattice.
AB - dAPT, a modified deoxyribose dinucleoaide phosphate with an uncharged methylphosphonate group, crystallizes as dihy-drate in space group P2.2.2, a = 9.629(3), b = 20.884(6) and c = 14.173 (4)Å Z = 4. The structure has been determined using 2176 X-ray diffractometer reflections and refined to a final R of 0.105. Torsion angles about P-0(5′) and P-0(3′) bonds are -91.8° and 117-8°. The former is in the normal (-)gauche range while the latter is eclipsed. Bases are oriented anti, the sugar of adenosine is puckered T3 (C(2′)endo) whereas that of thymidine displays puckering disorder with-major and minor occupancy sites. Major site is a half-chair 2T (C(2′ )endo-C(1′)exo) and minor site an envelope 3kT2 (C(31 )endo). Adenine and thymine bases of symmetry related molecules form reversed Hoogsteen type base pairs, water molecules are disordered in the crystal lattice.
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U2 - 10.1093/nar/11.9.2801
DO - 10.1093/nar/11.9.2801
M3 - Article
C2 - 6574427
AN - SCOPUS:0021100807
SN - 0305-1048
VL - 11
SP - 2801
EP - 2814
JO - Nucleic acids research
JF - Nucleic acids research
IS - 9
ER -