Bromine in PDB 5kmh: Structure of Cavab in Complex with Br-Verapamil

The structure of Structure of Cavab in Complex with Br-Verapamil, PDB code: 5kmh was solved by L.Tang, T.M.Gamal El-Din, T.M.Swanson, D.C.Pryde, T.Scheuer, N.Zheng, W.A.Catterall, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.83 / 3.20
Space group	P 21 2 21
Cell size a, b, c (Å), α, β, γ (°)	125.535, 125.525, 191.960, 90.00, 90.00, 90.00
R / Rfree (%)	25.1 / 29.4

The structure of Structure of Cavab in Complex with Br-Verapamil also contains other interesting chemical elements:

Calcium

(Ca)

3 atoms

The binding sites of Bromine atom in the Structure of Cavab in Complex with Br-Verapamil (pdb code 5kmh). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Structure of Cavab in Complex with Br-Verapamil, PDB code: 5kmh:

Bromine binding site 1 out of 1 in the Structure of Cavab in Complex with Br-Verapamil


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Cavab in Complex with Br-Verapamil within 5.0Å range: probe atom residue distance (Å) B Occ C:Br1302 b:0.6 occ:1.00 BR32 C:6U81302 0.0 0.6 1.0 C31 C:6U81302 2.0 0.3 1.0 C30 C:6U81302 2.8 0.5 1.0 C22 C:6U81302 3.1 0.2 1.0 N18 C:6U81302 3.1 0.5 1.0 C17 C:6U81302 3.1 0.7 1.0 C16 C:6U81302 3.6 0.9 1.0 C15 C:6U81302 4.2 0.0 1.0 C27 C:6U81302 4.2 0.5 1.0 C23 C:6U81302 4.3 86.3 1.0 O D:MET1174 4.5 59.1 1.0 CD1 B:LEU1176 4.6 44.6 1.0 CA D:THR1175 4.7 69.2 1.0 C24 C:6U81302 4.8 85.4 1.0 C19 C:6U81302 4.9 0.8 1.0

L.Tang, T.M.El-Din, T.M.Swanson, D.C.Pryde, T.Scheuer, N.Zheng, W.A.Catterall. Structural Basis For Inhibition of A Voltage-Gated Ca(2+) Channel By Ca(2+) Antagonist Drugs. Nature V. 537 117 2016.
ISSN: ESSN 1476-4687
PubMed: 27556947
DOI: 10.1038/NATURE19102