Molecular structure of deoxyadenjlyl-3′-methylphosphonate-5′thymldine dlhydrate, (d-ApT-2H2O), a dinudeodde monophosphate with neutral pbosphodiester backbone. An X-ray crystal study

K. K. Chacko, K. Lindner, W. Saenger, P. S. Miller

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish (US)
Pages (from-to)2801-2814
Number of pages14
JournalNucleic Acids Research
Volume11
Issue number9
DOIs
StatePublished - May 11 1983

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Deoxyribose
Thymine
Adenine
Molecular Structure
Backbone
Base Pairing
Adenosine
Thymidine
Molecular structure
Minor
Reference Values
Crystal
Phosphates
Molecules
X-Rays
X rays
Crystals
Water
Diffractometers
Sugars

ASJC Scopus subject areas

  • Statistics, Probability and Uncertainty
  • Applied Mathematics
  • Health, Toxicology and Mutagenesis
  • Toxicology
  • Genetics(clinical)
  • Genetics

Cite this

Molecular structure of deoxyadenjlyl-3′-methylphosphonate-5′thymldine dlhydrate, (d-ApT-2H2O), a dinudeodde monophosphate with neutral pbosphodiester backbone. An X-ray crystal study. / Chacko, K. K.; Lindner, K.; Saenger, W.; Miller, P. S.

In: Nucleic Acids Research, Vol. 11, No. 9, 11.05.1983, p. 2801-2814.

Research output: Contribution to journalArticle

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abstract = "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){\AA} 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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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

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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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