Bromine in PDB 380d: Binding of the Modified Daunorubicin WP401 Adjacent to A T-G Base Pair Induces the Reverse Watson-Crick Conformation: Crystal Structures of the WP401-Tggccg and WP401-Cgg[BR5C]Cg Complexes

The structure of Binding of the Modified Daunorubicin WP401 Adjacent to A T-G Base Pair Induces the Reverse Watson-Crick Conformation: Crystal Structures of the WP401-Tggccg and WP401-Cgg[BR5C]Cg Complexes, PDB code: 380d was solved by R.Dutta, Y.-G.Gao, W.Priebe, A.H.-J.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 2.00
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	37.230, 37.230, 61.960, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 24.2

The binding sites of Bromine atom in the Binding of the Modified Daunorubicin WP401 Adjacent to A T-G Base Pair Induces the Reverse Watson-Crick Conformation: Crystal Structures of the WP401-Tggccg and WP401-Cgg[BR5C]Cg Complexes (pdb code 380d). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Binding of the Modified Daunorubicin WP401 Adjacent to A T-G Base Pair Induces the Reverse Watson-Crick Conformation: Crystal Structures of the WP401-Tggccg and WP401-Cgg[BR5C]Cg Complexes, PDB code: 380d:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Binding of the Modified Daunorubicin WP401 Adjacent to A T-G Base Pair Induces the Reverse Watson-Crick Conformation: Crystal Structures of the WP401-Tggccg and WP401-Cgg[BR5C]Cg Complexes


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Binding of the Modified Daunorubicin WP401 Adjacent to A T-G Base Pair Induces the Reverse Watson-Crick Conformation: Crystal Structures of the WP401-Tggccg and WP401-Cgg[BR5C]Cg Complexes within 5.0Å range: probe atom residue distance (Å) B Occ A:Br4 b:27.7 occ:1.00 BR A:CBR4 0.0 27.7 1.0 C5 A:CBR4 1.8 15.4 1.0 C6 A:CBR4 2.8 14.9 1.0 C4 A:CBR4 2.9 14.2 1.0 N4 A:CBR4 3.1 13.2 1.0 N4 A:DC5 3.4 12.1 1.0 O A:HOH26 3.6 39.9 1.0 C8 A:G493 3.7 11.8 1.0 N7 A:G493 3.9 11.6 1.0 O A:HOH24 3.9 26.5 1.0 C2' A:G493 4.0 15.2 1.0 N9 A:G493 4.0 13.5 1.0 N1 A:CBR4 4.1 14.5 1.0 N3 A:CBR4 4.1 14.1 1.0 C4 A:DC5 4.1 12.2 1.0 C5 A:G493 4.3 10.4 1.0 O A:HOH19 4.3 25.2 1.0 C4 A:G493 4.4 11.7 1.0 C2 A:CBR4 4.6 14.2 1.0 C1' A:G493 4.6 13.0 1.0 C5 A:DC5 4.7 12.9 1.0 N3 A:DC5 4.9 12.5 1.0 O6 B:DG8 5.0 14.8 1.0

Bromine binding site 2 out of 4 in the Binding of the Modified Daunorubicin WP401 Adjacent to A T-G Base Pair Induces the Reverse Watson-Crick Conformation: Crystal Structures of the WP401-Tggccg and WP401-Cgg[BR5C]Cg Complexes


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Binding of the Modified Daunorubicin WP401 Adjacent to A T-G Base Pair Induces the Reverse Watson-Crick Conformation: Crystal Structures of the WP401-Tggccg and WP401-Cgg[BR5C]Cg Complexes within 5.0Å range: probe atom residue distance (Å) B Occ B:Br10 b:28.3 occ:1.00 BR B:CBR10 0.0 28.3 1.0 C5 B:CBR10 1.8 19.1 1.0 C6 B:CBR10 2.8 18.6 1.0 C4 B:CBR10 2.9 15.9 1.0 N4 B:CBR10 3.1 12.9 1.0 O B:HOH39 3.5 39.4 1.0 N4 B:DC11 3.5 11.4 1.0 C8 B:G499 3.7 12.8 1.0 C2' B:G499 3.9 20.6 1.0 N7 B:G499 3.9 13.6 1.0 N9 B:G499 4.0 14.7 1.0 N1 B:CBR10 4.0 17.8 1.0 O B:HOH20 4.0 33.7 1.0 O B:HOH37 4.1 31.9 1.0 C4 B:DC11 4.1 12.0 1.0 N3 B:CBR10 4.1 15.0 1.0 C5 B:G499 4.3 11.2 1.0 C4 B:G499 4.4 11.9 1.0 C5 B:DC11 4.5 11.5 1.0 C1' B:G499 4.5 16.7 1.0 O B:HOH48 4.6 45.9 1.0 C2 B:CBR10 4.6 17.0 1.0 N3 B:DC11 4.9 10.6 1.0 O6 A:DG2 4.9 11.6 1.0

Bromine binding site 3 out of 4 in the Binding of the Modified Daunorubicin WP401 Adjacent to A T-G Base Pair Induces the Reverse Watson-Crick Conformation: Crystal Structures of the WP401-Tggccg and WP401-Cgg[BR5C]Cg Complexes


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Binding of the Modified Daunorubicin WP401 Adjacent to A T-G Base Pair Induces the Reverse Watson-Crick Conformation: Crystal Structures of the WP401-Tggccg and WP401-Cgg[BR5C]Cg Complexes within 5.0Å range: probe atom residue distance (Å) B Occ A:Br7 b:20.1 occ:1.00 BR A:DM87 0.0 20.1 1.0 C2' A:DM87 1.9 14.9 1.0 C1' A:DM87 2.7 14.3 1.0 C3' A:DM87 2.9 14.6 1.0 N3' A:DM87 3.2 11.6 1.0 O5' A:DM87 3.3 14.9 1.0 C5' B:DG12 3.5 15.9 1.0 C4' A:DM87 3.6 12.4 1.0 O A:HOH18 3.9 29.4 1.0 O A:HOH44 4.0 27.1 1.0 O7 A:DM87 4.0 16.6 1.0 C5' A:DM87 4.1 12.8 1.0 C4' B:DG12 4.1 14.5 1.0 O B:HOH21 4.2 33.5 1.0 O B:HOH29 4.3 21.4 1.0 O4' B:DG12 4.5 13.6 1.0 CM2 A:G493 4.6 10.0 1.0 C4' B:DC11 4.7 16.5 1.0 O3' B:DC11 4.7 20.6 1.0 O5' B:DG12 4.8 19.9 1.0 O4' A:DM87 4.9 12.3 1.0 O4' B:DC11 4.9 17.2 1.0 O B:HOH36 4.9 36.2 1.0

Bromine binding site 4 out of 4 in the Binding of the Modified Daunorubicin WP401 Adjacent to A T-G Base Pair Induces the Reverse Watson-Crick Conformation: Crystal Structures of the WP401-Tggccg and WP401-Cgg[BR5C]Cg Complexes


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Binding of the Modified Daunorubicin WP401 Adjacent to A T-G Base Pair Induces the Reverse Watson-Crick Conformation: Crystal Structures of the WP401-Tggccg and WP401-Cgg[BR5C]Cg Complexes within 5.0Å range: probe atom residue distance (Å) B Occ B:Br13 b:21.3 occ:1.00 BR B:DM813 0.0 21.3 1.0 C2' B:DM813 1.8 17.7 1.0 C3' B:DM813 2.7 18.4 1.0 C1' B:DM813 2.8 15.8 1.0 N3' B:DM813 3.0 15.0 1.0 O5' B:DM813 3.3 18.0 1.0 C4' B:DM813 3.4 17.9 1.0 O A:HOH41 3.8 21.8 1.0 C5' A:DG6 3.9 16.6 1.0 O B:HOH28 4.0 33.0 1.0 C5' B:DM813 4.0 17.7 1.0 O7 B:DM813 4.1 16.6 1.0 C4' A:DC5 4.3 14.9 1.0 O B:HOH46 4.3 37.2 1.0 C4' A:DG6 4.4 14.6 1.0 CM2 B:G499 4.4 11.6 1.0 O4' A:DC5 4.5 14.5 1.0 O4' A:DG6 4.5 12.2 1.0 O3' A:DC5 4.5 17.6 1.0 O4' B:DM813 4.7 21.8 1.0 O2 A:DC5 4.8 12.8 1.0 O6 B:DM813 4.9 11.4 1.0 O5' A:DG6 4.9 19.8 1.0 C1' A:DC5 5.0 11.9 1.0

R.Dutta, Y.G.Gao, W.Priebe, A.H.Wang. Binding of the Modified Daunorubicin WP401 Adjacent to A T-G Base Pair Induces the Reverse Watson-Crick Conformation: Crystal Structures of the WP401-Tggccg and WP401-Cgg[BR5C]Cg Complexes. Nucleic Acids Res. V. 26 3001 1998.
ISSN: ISSN 0305-1048
PubMed: 9611247
DOI: 10.1093/NAR/26.12.3001