Bromine in PDB 1m69: Atomic Resolution Structure of 5BR-9AMINO-Daca with D[Cgtacg]2

The structure of Atomic Resolution Structure of 5BR-9AMINO-Daca with D[Cgtacg]2, PDB code: 1m69 was solved by S.C.M.Teixeira, J.H.Thorpe, A.K.Todd, C.J.Cardin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.10
Space group	P 64
Cell size a, b, c (Å), α, β, γ (°)	30.186, 30.186, 39.443, 90.00, 90.00, 120.00
R / Rfree (%)	15.7 / 21

The binding sites of Bromine atom in the Atomic Resolution Structure of 5BR-9AMINO-Daca with D[Cgtacg]2 (pdb code 1m69). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Atomic Resolution Structure of 5BR-9AMINO-Daca with D[Cgtacg]2, PDB code: 1m69:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Atomic Resolution Structure of 5BR-9AMINO-Daca with D[Cgtacg]2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Atomic Resolution Structure of 5BR-9AMINO-Daca with D[Cgtacg]2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br2000 b:17.3 occ:0.50 BR A:DAX2000 0.0 17.3 0.5 C5 A:DAX2000 2.0 12.6 0.5 H10 A:DAX2000 2.5 14.2 0.5 C14 A:DAX2000 2.9 10.8 0.5 C6 A:DAX2000 2.9 12.2 0.5 N10 A:DAX2000 3.0 11.9 0.5 H6 A:DAX2000 3.0 14.7 0.5 OD1 A:DAX2000 3.5 28.4 0.5 O A:HOH5024 4.1 28.2 1.0 C13 A:DAX2000 4.2 10.8 0.5 H22 A:DG1006 4.2 12.7 1.0 C7 A:DAX2000 4.2 15.2 0.5 C12 A:DAX2000 4.3 12.0 0.5 CD1 A:DAX2000 4.6 21.0 0.5 N2 A:DG1006 4.7 10.6 1.0 C8 A:DAX2000 4.7 12.7 0.5 H21 A:DG1006 4.9 12.7 1.0 O A:HOH5021 4.9 21.9 0.5 H7 A:DAX2000 5.0 18.3 0.5 C4 A:DAX2000 5.0 18.4 0.5 HD31 A:DAX2000 5.0 36.5 0.5

Bromine binding site 2 out of 3 in the Atomic Resolution Structure of 5BR-9AMINO-Daca with D[Cgtacg]2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Atomic Resolution Structure of 5BR-9AMINO-Daca with D[Cgtacg]2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br3000 b:26.4 occ:0.69 BR A:DAX3000 0.0 26.4 0.7 CD1 A:DAX3000 0.3 13.2 0.3 ND1 A:DAX3000 1.1 19.7 0.3 OD1 A:DAX3000 1.4 17.7 0.3 C4 A:DAX3000 1.6 13.9 0.3 HD1 A:DAX3000 1.6 23.6 0.3 C5 A:DAX3000 2.0 16.9 0.7 CD2 A:DAX3000 2.3 27.1 0.3 C3 A:DAX3000 2.5 16.1 0.3 HD22 A:DAX3000 2.5 32.5 0.3 H10 A:DAX3000 2.5 24.2 0.7 H10 A:DAX3000 2.5 19.7 0.3 H3 A:DAX3000 2.6 19.3 0.3 HD21 A:DAX3000 2.6 32.5 0.3 C12 A:DAX3000 2.7 11.6 0.3 C14 A:DAX3000 2.9 17.0 0.7 C6 A:DAX3000 3.0 16.5 0.7 N10 A:DAX3000 3.0 16.4 0.3 H6 A:DAX3000 3.0 19.8 0.7 N10 A:DAX3000 3.0 20.1 0.7 HD2 A:DAX3000 3.1 25.7 0.3 CD3 A:DAX3000 3.5 26.1 0.3 OD1 A:DAX3000 3.6 38.0 0.7 H5 A:DC1005 3.6 14.7 1.0 C5 A:DC1005 3.6 12.3 1.0 C4 A:DC1005 3.7 12.0 1.0 ND2 A:DAX3000 3.7 21.4 0.3 H42 A:DC1005 3.8 16.7 1.0 N4 A:DC1005 3.8 13.9 1.0 HD32 A:DAX3000 3.8 31.3 0.3 C2 A:DAX3000 3.8 14.9 0.3 O6 A:DG1006 3.9 12.2 1.0 HD71 A:DAX3000 3.9 58.1 0.3 C11 A:DAX3000 4.0 14.4 0.3 O A:HOH5010 4.2 25.2 1.0 HD31 A:DAX3000 4.2 31.3 0.3 C6 A:DC1005 4.2 11.9 1.0 H41 A:DC1005 4.2 16.7 1.0 C13 A:DAX3000 4.2 14.4 0.7 C14 A:DAX3000 4.2 19.4 0.3 C7 A:DAX3000 4.3 13.8 0.7 C12 A:DAX3000 4.3 19.8 0.7 N3 A:DC1005 4.3 10.8 1.0 CD7 A:DAX3000 4.3 38.7 0.3 C6 A:DG1006 4.4 12.0 1.0 C1 A:DAX3000 4.4 12.0 0.3 H2 A:DAX3000 4.5 17.9 0.3 N7 A:DG1006 4.6 11.7 1.0 H6 A:DC1005 4.6 14.2 1.0 CD1 A:DAX3000 4.6 19.3 0.7 C5 A:DG1006 4.7 12.7 1.0 O A:HOH5033 4.7 50.6 0.5 BR A:DAX3000 4.7 26.4 0.3 O A:HOH5025 4.8 44.0 0.7 N1 A:DC1005 4.8 11.3 1.0 C8 A:DAX3000 4.8 11.0 0.7 C2 A:DC1005 4.8 11.1 1.0 HD73 A:DAX3000 4.8 58.1 0.3 CD8 A:DAX3000 4.9 27.6 0.3 HD83 A:DAX3000 5.0 41.4 0.3 H7 A:DAX3000 5.0 16.6 0.7 C5 A:DAX3000 5.0 18.2 0.3 C4 A:DAX3000 5.0 17.0 0.7

Bromine binding site 3 out of 3 in the Atomic Resolution Structure of 5BR-9AMINO-Daca with D[Cgtacg]2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Atomic Resolution Structure of 5BR-9AMINO-Daca with D[Cgtacg]2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br3000 b:26.4 occ:0.31 BR A:DAX3000 0.0 26.4 0.3 CD1 A:DAX3000 0.7 19.3 0.7 ND1 A:DAX3000 1.1 43.4 0.7 OD1 A:DAX3000 1.2 38.0 0.7 HD1 A:DAX3000 1.4 52.1 0.7 C5 A:DAX3000 2.0 18.2 0.3 C4 A:DAX3000 2.2 17.0 0.7 CD2 A:DAX3000 2.4 44.9 0.7 O A:HOH5025 2.5 44.0 0.7 H10 A:DAX3000 2.7 19.7 0.3 HD22 A:DAX3000 2.7 53.9 0.7 HD21 A:DAX3000 2.9 53.9 0.7 H10 A:DAX3000 2.9 24.2 0.7 C6 A:DAX3000 2.9 20.5 0.3 H6 A:DAX3000 2.9 24.6 0.3 C14 A:DAX3000 3.0 19.4 0.3 H3 A:DAX3000 3.0 28.0 0.7 C3 A:DAX3000 3.0 23.3 0.7 N10 A:DAX3000 3.2 16.4 0.3 C12 A:DAX3000 3.2 19.8 0.7 OD1 A:DAX3000 3.4 17.7 0.3 N10 A:DAX3000 3.4 20.1 0.7 CD3 A:DAX3000 3.5 42.6 0.7 HD32 A:DAX3000 3.6 51.1 0.7 HD31 A:DAX3000 3.8 51.1 0.7 HD82 A:DAX3000 4.0 75.7 0.7 H41 A:DC1005 4.1 16.7 1.0 O A:HOH5023 4.2 35.1 1.0 C7 A:DAX3000 4.3 22.4 0.3 HD83 A:DAX3000 4.4 75.7 0.7 C2 A:DAX3000 4.4 20.0 0.7 C13 A:DAX3000 4.4 16.9 0.3 C12 A:DAX3000 4.5 11.6 0.3 CD1 A:DAX3000 4.5 13.2 0.3 CD8 A:DAX3000 4.5 50.5 0.7 C11 A:DAX3000 4.5 15.4 0.7 N4 A:DC1005 4.6 13.9 1.0 ND2 A:DAX3000 4.6 52.6 0.7 H42 A:DC1005 4.7 16.7 1.0 C14 A:DAX3000 4.7 17.0 0.7 BR A:DAX3000 4.7 26.4 0.7 HD2 A:DAX3000 4.8 63.1 0.7 C8 A:DAX3000 4.8 20.3 0.3 H7 A:DAX3000 4.9 26.9 0.3 C1 A:DAX3000 5.0 18.9 0.7

S.C.M.Teixeira, J.H.Thorpe, A.K.Todd, C.J.Cardin. Heavy Going: the Atomic Resolution Structure of A Topoisomerase II Poison Intercalating Into Dna in Multiple Orientations Also Reveals A Multiple Adenine-Thymine Hydrogen Bonding Pattern To Be Published.