Bromine in PDB 7u38: Pixantrone Tethered Dna Duplex

The structure of Pixantrone Tethered Dna Duplex, PDB code: 7u38 was solved by P.S.Pallan, M.Egli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.71 / 2.49
Space group	P 64 2 2
Cell size a, b, c (Å), α, β, γ (°)	95.921, 95.921, 73.118, 90, 90, 120
R / Rfree (%)	24.5 / 26.2

The binding sites of Bromine atom in the Pixantrone Tethered Dna Duplex (pdb code 7u38). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Pixantrone Tethered Dna Duplex, PDB code: 7u38:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Pixantrone Tethered Dna Duplex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Pixantrone Tethered Dna Duplex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br9 b:73.8 occ:1.00 BR A:CBR9 0.0 73.8 1.0 C5 A:CBR9 1.9 42.8 1.0 C6 A:CBR9 2.8 36.2 1.0 C4 A:CBR9 3.0 38.1 1.0 N4 A:CBR9 3.2 41.0 1.0 C6 A:DT8 3.4 27.6 1.0 N1 A:DT8 3.7 33.1 1.0 C5 A:DT8 3.7 29.4 1.0 C2' A:DT8 3.9 42.0 1.0 O A:HOH202 3.9 50.0 1.0 N1 A:CBR9 4.0 39.9 1.0 N3 A:CBR9 4.2 39.5 1.0 C2 A:DT8 4.2 28.8 1.0 C7 A:DT8 4.3 30.0 1.0 C1' A:DT8 4.3 41.1 1.0 C4 A:DT8 4.3 30.6 1.0 O6 A:DG10 4.4 47.5 1.0 N3 A:DT8 4.5 27.4 1.0 C2 A:CBR9 4.6 42.4 1.0 N7 A:DG10 4.9 43.7 1.0 O2 A:DT8 5.0 33.3 1.0

Bromine binding site 2 out of 2 in the Pixantrone Tethered Dna Duplex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Pixantrone Tethered Dna Duplex within 5.0Å range: probe atom residue distance (Å) B Occ B:Br9 b:71.0 occ:1.00 BR B:CBR9 0.0 71.0 1.0 C5 B:CBR9 1.9 34.7 1.0 C6 B:CBR9 2.8 37.0 1.0 C4 B:CBR9 3.0 36.3 1.0 N4 B:CBR9 3.2 29.8 1.0 O B:HOH210 3.5 35.2 1.0 C6 B:DT8 3.8 33.9 1.0 O B:HOH206 3.8 21.1 0.5 C2' B:DT8 3.9 39.0 1.0 N1 B:DT8 4.0 40.4 1.0 O B:HOH217 4.1 58.7 1.0 N1 B:CBR9 4.1 38.1 1.0 C5 B:DT8 4.1 32.7 1.0 O6 B:DG10 4.2 23.7 1.0 N3 B:CBR9 4.2 32.5 1.0 C1' B:DT8 4.4 41.8 1.0 C2 B:DT8 4.6 39.1 1.0 C2 B:CBR9 4.6 33.0 1.0 C7 B:DT8 4.7 28.3 1.0 C4 B:DT8 4.7 35.3 1.0 N3 B:DT8 4.8 43.1 1.0 N7 B:DG10 4.9 34.2 1.0 C6 B:DG10 5.0 26.9 1.0

A.H.Kellum Jr., P.S.Pallan, J.T.Terrell, Y.Fu, B.Noh, C.J.Rizzo, M.Egli, M.P.Stone. Structural Characterization of A Covalent Conjugate Between Pixantrone and An Abasic Site in Dna To Be Published.