Bromine in PDB 6m4t: U Shaped Head to Head Four-Way Junction in D(Ttctgctgctgaa) Sequence

The structure of U Shaped Head to Head Four-Way Junction in D(Ttctgctgctgaa) Sequence, PDB code: 6m4t was solved by M.H.Hou, C.M.Chien, R.B.Satange, P.C.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.73 / 1.55
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.204, 62.631, 29.743, 90.00, 121.29, 90.00
R / Rfree (%)	16.5 / 19

The structure of U Shaped Head to Head Four-Way Junction in D(Ttctgctgctgaa) Sequence also contains other interesting chemical elements:

Cobalt	(Co)	4 atoms
Chlorine	(Cl)	4 atoms

The binding sites of Bromine atom in the U Shaped Head to Head Four-Way Junction in D(Ttctgctgctgaa) Sequence (pdb code 6m4t). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the U Shaped Head to Head Four-Way Junction in D(Ttctgctgctgaa) Sequence, PDB code: 6m4t:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the U Shaped Head to Head Four-Way Junction in D(Ttctgctgctgaa) Sequence


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of U Shaped Head to Head Four-Way Junction in D(Ttctgctgctgaa) Sequence within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:50.3 occ:1.00 BR A:BRU1 0.0 50.3 1.0 C5 A:BRU1 1.9 55.4 1.0 C4 A:BRU1 2.9 63.6 1.0 C6 A:BRU1 2.9 54.4 1.0 O4 A:BRU1 3.0 67.4 1.0 N3 A:BRU1 4.1 64.0 1.0 N1 A:BRU1 4.1 57.5 1.0 C2 A:BRU1 4.6 59.4 1.0 OP2 A:BRU1 4.9 83.5 1.0

Bromine binding site 2 out of 4 in the U Shaped Head to Head Four-Way Junction in D(Ttctgctgctgaa) Sequence


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of U Shaped Head to Head Four-Way Junction in D(Ttctgctgctgaa) Sequence within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1 b:48.2 occ:1.00 BR B:BRU1 0.0 48.2 1.0 C5 B:BRU1 1.9 38.2 1.0 C6 B:BRU1 2.9 36.3 1.0 C4 B:BRU1 2.9 41.7 1.0 O4 B:BRU1 3.1 44.2 1.0 O B:HOH252 3.7 39.7 1.0 N3 B:BRU1 4.1 34.9 1.0 N1 B:BRU1 4.1 36.8 1.0 C7 B:DT2 4.3 31.5 1.0 O4 B:DT2 4.6 25.2 1.0 C2 B:BRU1 4.6 32.2 1.0

Bromine binding site 3 out of 4 in the U Shaped Head to Head Four-Way Junction in D(Ttctgctgctgaa) Sequence


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of U Shaped Head to Head Four-Way Junction in D(Ttctgctgctgaa) Sequence within 5.0Å range: probe atom residue distance (Å) B Occ C:Br1 b:57.6 occ:1.00 BR C:BRU1 0.0 57.6 1.0 C5 C:BRU1 1.9 54.1 1.0 C4 C:BRU1 2.9 51.7 1.0 C6 C:BRU1 2.9 51.4 1.0 O4 C:BRU1 3.1 43.7 1.0 O C:HOH252 3.2 42.3 1.0 OP2 C:BRU1 3.9 97.9 1.0 N3 C:BRU1 4.1 54.3 1.0 N1 C:BRU1 4.1 51.6 1.0 P C:BRU1 4.2 93.6 1.0 C2 C:BRU1 4.6 51.7 1.0

Bromine binding site 4 out of 4 in the U Shaped Head to Head Four-Way Junction in D(Ttctgctgctgaa) Sequence


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of U Shaped Head to Head Four-Way Junction in D(Ttctgctgctgaa) Sequence within 5.0Å range: probe atom residue distance (Å) B Occ D:Br1 b:46.3 occ:1.00 BR D:BRU1 0.0 46.3 1.0 C5 D:BRU1 1.9 37.5 1.0 C6 D:BRU1 2.9 34.2 1.0 C4 D:BRU1 2.9 32.4 1.0 O4 D:BRU1 3.1 29.9 1.0 P D:BRU1 3.6 80.3 1.0 O D:HOH241 3.7 40.5 1.0 N1 D:BRU1 4.1 32.2 1.0 N3 D:BRU1 4.1 28.8 1.0 OP1 D:BRU1 4.3 83.3 1.0 O5' D:BRU1 4.3 69.0 1.0 OP2 D:BRU1 4.4 79.8 1.0 C2 D:BRU1 4.6 31.9 1.0

C.M.Chien, P.C.Wu, R.Satange, C.C.Chang, Z.L.Lai, L.D.Hagler, S.C.Zimmerman, M.H.Hou. Structural Basis For Targeting T:T Mismatch with Triaminotriazine-Acridine Conjugate Induces A U-Shaped Head-to-Head Four-Way Junction in Ctg Repeat Dna. J.Am.Chem.Soc. V. 142 11165 2020.
ISSN: ESSN 1520-5126
PubMed: 32478511
DOI: 10.1021/JACS.0C03591