Bromine in PDB 8bdg: Tubulin-Taxane-2B Complex

The structure of Tubulin-Taxane-2B Complex, PDB code: 8bdg was solved by A.E.Prota, D.Lucena-Agell, Y.Ma, J.Estevez-Gallego, S.Li, K.Bargsten, K.H.Altmann, N.Gaillard, S.Kamimura, T.Muehlethaler, F.Gago, M.A.Oliva, M.O.Steinmetz, W.S.Fang, J.F.Diaz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.37 / 2.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	105.25, 158.64, 179.19, 90, 90, 90
R / Rfree (%)	18.3 / 21.4

The structure of Tubulin-Taxane-2B Complex also contains other interesting chemical elements:

Magnesium	(Mg)	5 atoms
Calcium	(Ca)	1 atom

The binding sites of Bromine atom in the Tubulin-Taxane-2B Complex (pdb code 8bdg). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Tubulin-Taxane-2B Complex, PDB code: 8bdg:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Tubulin-Taxane-2B Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Tubulin-Taxane-2B Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Br504 b:328.1 occ:1.00 BR1 B:R3T504 0.0 328.1 1.0 C40 B:R3T504 2.0 283.8 1.0 C39 B:R3T504 2.8 240.8 1.0 O39 B:R3T504 3.1 238.1 1.0 CE1 B:HIS229 3.5 113.2 1.0 NE2 B:HIS229 3.7 110.0 1.0 N32 B:R3T504 3.9 202.7 1.0 O30 B:R3T504 4.2 160.5 1.0 O13 B:R3T504 4.3 158.5 1.0 C30 B:R3T504 4.4 159.6 1.0 C13 B:R3T504 4.4 153.6 1.0 C14 B:R3T504 4.5 150.6 1.0 ND1 B:HIS229 4.7 110.3 1.0 C32 B:R3T504 4.9 167.7 1.0 CD2 B:HIS229 5.0 108.0 1.0

Bromine binding site 2 out of 2 in the Tubulin-Taxane-2B Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Tubulin-Taxane-2B Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Br503 b:374.9 occ:1.00 BR1 D:R3T503 0.0 374.9 1.0 C40 D:R3T503 2.0 314.1 1.0 C39 D:R3T503 2.9 256.5 1.0 NE2 D:HIS229 3.4 111.9 1.0 O39 D:R3T503 3.4 250.9 1.0 CD2 D:HIS229 3.5 110.7 1.0 N32 D:R3T503 3.7 208.3 1.0 OG D:SER232 4.0 85.7 1.0 CG2 D:VAL23 4.3 77.7 1.0 CE1 D:HIS229 4.3 115.6 1.0 CG D:HIS229 4.5 108.3 1.0 NH1 D:ARG369 4.6 134.1 1.0 ND1 D:HIS229 4.9 113.7 1.0 C32 D:R3T503 5.0 165.1 1.0

A.E.Prota, D.Lucena-Agell, Y.Ma, J.Estevez-Gallego, S.Li, K.Bargsten, F.Josa-Prado, K.H.Altmann, N.Gaillard, S.Kamimura, T.Muhlethaler, F.Gago, M.A.Oliva, M.O.Steinmetz, W.S.Fang, J.F.Diaz. Structural Insight Into the Stabilization of Microtubules By Taxanes. Elife V. 12 2023.
ISSN: ESSN 2050-084X
PubMed: 36876916
DOI: 10.7554/ELIFE.84791