Magnesium in PDB 360d: Structure of 2,5-Bis{[4-(N-Ethylamidino)Phenyl]}Furan Complexed to 5'- D(Cpgpcpgpapaptptpcpgpcpg)-3'. A Minor Groove Drug Complex, Showing Patterns of Groove Hydration

The structure of Structure of 2,5-Bis{[4-(N-Ethylamidino)Phenyl]}Furan Complexed to 5'- D(Cpgpcpgpapaptptpcpgpcpg)-3'. A Minor Groove Drug Complex, Showing Patterns of Groove Hydration, PDB code: 360d was solved by S.Guerri, I.J.Simpson, A.Neidle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	7.00 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	24.240, 39.940, 65.880, 90.00, 90.00, 90.00
R / Rfree (%)	17 / n/a

The binding sites of Magnesium atom in the Structure of 2,5-Bis{[4-(N-Ethylamidino)Phenyl]}Furan Complexed to 5'- D(Cpgpcpgpapaptptpcpgpcpg)-3'. A Minor Groove Drug Complex, Showing Patterns of Groove Hydration (pdb code 360d). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Structure of 2,5-Bis{[4-(N-Ethylamidino)Phenyl]}Furan Complexed to 5'- D(Cpgpcpgpapaptptpcpgpcpg)-3'. A Minor Groove Drug Complex, Showing Patterns of Groove Hydration, PDB code: 360d:

Magnesium binding site 1 out of 1 in the Structure of 2,5-Bis{[4-(N-Ethylamidino)Phenyl]}Furan Complexed to 5'- D(Cpgpcpgpapaptptpcpgpcpg)-3'. A Minor Groove Drug Complex, Showing Patterns of Groove Hydration


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of 2,5-Bis{[4-(N-Ethylamidino)Phenyl]}Furan Complexed to 5'- D(Cpgpcpgpapaptptpcpgpcpg)-3'. A Minor Groove Drug Complex, Showing Patterns of Groove Hydration within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg26 b:17.8 occ:1.00 O A:HOH243 1.9 18.5 1.0 O A:HOH241 1.9 23.0 1.0 O A:HOH242 2.1 17.1 1.0 O A:HOH244 2.2 16.9 1.0 O A:HOH245 2.2 13.8 1.0 O A:HOH240 2.3 17.6 1.0 O A:HOH27 4.1 19.7 1.0 OP1 A:DA6 4.2 15.6 1.0 O A:HOH61 4.3 21.8 1.0 OP2 A:DT7 4.3 19.0 1.0 OP2 A:DA6 4.5 14.5 1.0 O A:HOH36 4.5 26.8 1.0 P A:DA6 4.7 20.0 1.0 O5' A:DA6 4.7 15.6 1.0 C3' A:DA6 4.9 10.1 1.0

A.Guerri, I.J.Simpson, S.Neidle. Visualisation of Extensive Water Ribbons and Networks in A Dna Minor-Groove Drug Complex. Nucleic Acids Res. V. 26 2873 1998.
ISSN: ISSN 0305-1048
PubMed: 9611230
DOI: 10.1093/NAR/26.12.2873