Bromine in PDB 5vbj: Sulfur As A Bromine Biomolecular Halogen-Bond Acceptor

The structure of Sulfur As A Bromine Biomolecular Halogen-Bond Acceptor, PDB code: 5vbj was solved by M.C.Ford, P.S.Ho, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.98 / 1.94
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	64.165, 23.981, 37.815, 90.00, 112.32, 90.00
R / Rfree (%)	21.8 / 27.6

The structure of Sulfur As A Bromine Biomolecular Halogen-Bond Acceptor also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Bromine atom in the Sulfur As A Bromine Biomolecular Halogen-Bond Acceptor (pdb code 5vbj). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Sulfur As A Bromine Biomolecular Halogen-Bond Acceptor, PDB code: 5vbj:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Sulfur As A Bromine Biomolecular Halogen-Bond Acceptor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Sulfur As A Bromine Biomolecular Halogen-Bond Acceptor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br7 b:35.7 occ:1.00 BR A:BRU7 0.0 35.7 1.0 C5 A:BRU7 1.9 24.9 1.0 C4 A:BRU7 2.9 23.2 1.0 C6 A:BRU7 3.0 22.1 1.0 O4 A:BRU7 3.0 26.1 1.0 O5' A:AS6 3.3 25.8 0.5 O5' A:AS6 3.3 29.7 0.5 C5' A:AS6 3.5 29.1 0.5 S2P A:AS6 3.5 28.7 0.5 P A:AS6 3.6 33.1 0.5 OP1 A:AS6 3.7 30.8 0.5 O A:HOH114 3.9 35.1 1.0 O A:HOH108 3.9 29.0 0.5 P A:AS6 4.1 33.0 0.5 C3' A:AS6 4.1 27.4 0.5 S2P A:AS6 4.1 42.2 0.5 C3' A:AS6 4.2 27.4 0.5 C5' A:AS6 4.2 27.6 0.5 N4 A:DC8 4.3 32.8 1.0 N1 A:BRU7 4.3 23.3 1.0 N3 A:BRU7 4.3 21.8 1.0 C4' A:AS6 4.4 28.1 0.5 OP2 A:BRU7 4.5 31.8 1.0 OP1 A:AS6 4.5 31.2 0.5 O A:HOH113 4.5 26.9 0.5 O5' A:BRU7 4.7 26.8 1.0 C4' A:AS6 4.8 27.9 0.5 O3' A:AS6 4.8 27.2 0.5 C2 A:BRU7 4.8 21.9 1.0 P A:BRU7 5.0 26.1 1.0 C2' A:AS6 5.0 26.1 0.5

Bromine binding site 2 out of 2 in the Sulfur As A Bromine Biomolecular Halogen-Bond Acceptor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Sulfur As A Bromine Biomolecular Halogen-Bond Acceptor within 5.0Å range: probe atom residue distance (Å) B Occ B:Br17 b:52.1 occ:1.00 BR B:BRU17 0.0 52.1 1.0 C5 B:BRU17 1.9 26.7 1.0 C4 B:BRU17 2.9 30.2 1.0 O4 B:BRU17 3.0 31.6 1.0 C6 B:BRU17 3.0 28.0 1.0 C8 B:AS16 3.6 35.8 1.0 N7 B:AS16 3.9 35.1 1.0 O A:HOH103 3.9 38.4 1.0 O B:HOH209 4.1 32.0 1.0 N9 B:AS16 4.1 31.7 1.0 C2' B:AS16 4.2 38.2 1.0 N3 B:BRU17 4.3 30.3 1.0 N1 B:BRU17 4.3 38.6 1.0 C5 B:AS16 4.5 27.9 1.0 C4 B:AS16 4.7 28.1 1.0 C1' B:AS16 4.7 36.7 1.0 C2 B:BRU17 4.8 36.0 1.0 N4 B:DC18 4.8 36.0 1.0

M.C.Ford, M.Saxton, P.S.Ho. Sulfur As An Acceptor to Bromine in Biomolecular Halogen Bonds. J Phys Chem Lett V. 8 4246 2017.
ISSN: ESSN 1948-7185
PubMed: 28796521
DOI: 10.1021/ACS.JPCLETT.7B01725