198D

A TRIGONAL FORM OF THE IDARUBICIN-D(CGATCG) COMPLEX: CRYSTAL AND MOLECULAR STRUCTURE AT 2.0 ANGSTROMS RESOLUTION

Summary for 198D

• Entry DOI: 10.2210/pdb198d/pdb
• Descriptor: DNA (5'-D(*CP*GP*AP*TP*CP*G)-3'), IDARUBICIN, SPERMINE, ... (4 entities in total)
• Functional Keywords: right handed dna, double helix, complexed with drug, dna
• Total number of polymer chains: 4
• Total formula weight: 9429.18

Authors

Dautant, A.,Langlois D'Estaintot, B.,Gallois, B.,Brown, T.,Hunter, W.N. (deposition date: 1994-11-28, release date: 1995-03-15, Last modification date: 2024-02-07)

Primary citation

Dautant, A.,Langlois d'Estaintot, B.,Gallois, B.,Brown, T.,Hunter, W.N.
A trigonal form of the idarubicin:d(CGATCG) complex; crystal and molecular structure at 2.0 A resolution.
Nucleic Acids Res., 23:1710-1716, 1995

PubMed Abstract: The X-ray crystal structure of the complex between the anthracycline idarubicin and d(CGATCG) has been solved by molecular replacement and refined to a resolution of 2.0 A. The final R-factor is 0.19 for 3768 reflections with Fo > or = 2 sigma (Fo). The complex crystallizes in the trigonal space group P31 with unit cell parameters a = b = 52.996(4), c = 33.065(2) A, alpha = beta = 90 degree, gamma = 120 degree. The asymmetric unit consists of two duplexes, each one being complexed with two idarubicin drugs intercalated at the CpG steps, one spermine and 160 water molecules. The molecular packing underlines major groove-major groove interactions between neighbouring helices, and an unusually low value of the occupied fraction of the unit cell due to a large solvent channel of approximately 30 A diameter. This is the first trigonal crystal form of a DNA-anthracycline complex. The structure is compared with the previously reported structure of the same complex crystallizing in a tetragonal form. The geometry of both the double helices and the intercalation site are conserved as are the intramolecular interactions despite the different crystal forms.

PubMed: 7784175
DOI: 10.1093/nar/23.10.1710

Experimental method

X-RAY DIFFRACTION (1.97 Å)