Bromine in PDB 6jcj: Structure of Crolibulin in Complex with Tubulin

The structure of Structure of Crolibulin in Complex with Tubulin, PDB code: 6jcj was solved by Z.Zhang, J.Yang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.42 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	105.544, 157.329, 184.031, 90.00, 90.00, 90.00
R / Rfree (%)	24.1 / 28.2

The structure of Structure of Crolibulin in Complex with Tubulin also contains other interesting chemical elements:

Magnesium	(Mg)	3 atoms
Calcium	(Ca)	2 atoms

The binding sites of Bromine atom in the Structure of Crolibulin in Complex with Tubulin (pdb code 6jcj). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Structure of Crolibulin in Complex with Tubulin, PDB code: 6jcj:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Structure of Crolibulin in Complex with Tubulin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Crolibulin in Complex with Tubulin within 5.0Å range: probe atom residue distance (Å) B Occ B:Br503 b:54.1 occ:1.00 BR B:BG0503 0.0 54.1 1.0 C22 B:BG0503 2.0 35.9 1.0 C21 B:BG0503 2.9 32.5 1.0 C24 B:BG0503 2.9 32.2 1.0 O25 B:BG0503 3.1 36.4 1.0 C26 B:BG0503 3.1 37.2 1.0 CB B:ALA248 3.5 28.8 1.0 CD2 B:LEU240 3.9 27.8 1.0 CG B:LEU240 4.0 28.7 1.0 CB B:LEU253 4.1 22.1 1.0 C05 B:BG0503 4.2 28.0 1.0 CD2 B:LEU253 4.2 22.4 1.0 C03 B:BG0503 4.2 29.3 1.0 O B:ASP249 4.4 22.9 1.0 CD1 B:LEU253 4.4 23.1 1.0 CG B:LEU253 4.5 23.1 1.0 O B:VAL236 4.5 25.4 1.0 CD1 B:LEU240 4.5 28.2 1.0 CB B:CYS239 4.7 28.2 1.0 C04 B:BG0503 4.8 29.1 1.0 N B:ASP249 4.8 23.8 1.0 CA B:ALA248 4.8 29.4 1.0 C B:ASP249 4.9 23.0 1.0 C B:ALA248 4.9 24.6 1.0 N B:LEU240 5.0 31.3 1.0 CA B:LEU253 5.0 20.6 1.0

Bromine binding site 2 out of 2 in the Structure of Crolibulin in Complex with Tubulin


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of Crolibulin in Complex with Tubulin within 5.0Å range: probe atom residue distance (Å) B Occ D:Br502 b:64.1 occ:1.00 BR D:BG0502 0.0 64.1 1.0 C22 D:BG0502 2.0 47.2 1.0 C21 D:BG0502 2.9 41.8 1.0 C24 D:BG0502 3.0 43.8 1.0 O25 D:BG0502 3.1 46.5 1.0 C26 D:BG0502 3.3 48.8 1.0 CB D:ALA248 3.6 45.7 1.0 CD2 D:LEU240 3.8 51.2 1.0 CG D:LEU253 3.9 34.6 1.0 O D:VAL236 4.1 55.1 1.0 C05 D:BG0502 4.2 37.2 1.0 CB D:LEU253 4.3 32.9 1.0 C03 D:BG0502 4.3 39.5 1.0 CG D:LEU240 4.3 49.9 1.0 O D:HOH603 4.3 30.7 1.0 O D:ASP249 4.4 27.5 1.0 CB D:CYS239 4.5 49.8 1.0 CD2 D:LEU253 4.6 34.6 1.0 C04 D:BG0502 4.8 38.4 1.0 CD1 D:LEU253 4.8 34.8 1.0 CA D:ALA248 4.9 44.1 1.0 N D:ASP249 4.9 33.1 1.0 CD1 D:LEU240 4.9 51.3 1.0 C D:ASP249 5.0 29.0 1.0

Z.Zhang, C.Wang, L.Ma, X.Jiang, C.Wu, Y.Wang, Y.Jiang, W.Zheng, Y.Yang, Y.Ma, J.Yang. Molecular Mechanism of Crolibulin in Complex with Tubulin Provides A Rationale For Drug Design. Biochem. Biophys. Res. V. 511 381 2019COMMUN..
ISSN: ESSN 1090-2104
PubMed: 30803758
DOI: 10.1016/J.BBRC.2019.02.064