Bromine in PDB 4btm: TTBK1 in Complex with Inhibitor

All present enzymatic activity of TTBK1 in Complex with Inhibitor:
2.7.11.1; 2.7.11.26;

The structure of TTBK1 in Complex with Inhibitor, PDB code: 4btm was solved by Y.Xue, P.Wan, P.Hillertz, F.Schweikart, Y.Zhao, L.Wissler, N.Dekker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.29 / 2.54
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	127.590, 108.420, 110.760, 90.00, 94.14, 90.00
R / Rfree (%)	17.73 / 20.84

The binding sites of Bromine atom in the TTBK1 in Complex with Inhibitor (pdb code 4btm). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the TTBK1 in Complex with Inhibitor, PDB code: 4btm:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the TTBK1 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of TTBK1 in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1340 b:0.7 occ:1.00 BR A:F8E1340 0.0 0.7 1.0 C10 A:F8E1340 1.9 95.8 1.0 C9 A:F8E1340 2.8 84.5 1.0 C5 A:F8E1340 2.9 82.1 1.0 O4 A:F8E1340 3.0 75.2 1.0 C3 A:F8E1340 3.3 76.8 1.0 O A:HOH2210 3.7 62.2 1.0 O A:ILE64 3.7 69.7 1.0 O A:HOH2114 3.9 82.5 1.0 ND2 A:ASN137 3.9 53.4 1.0 C8 A:F8E1340 4.1 76.0 1.0 C6 A:F8E1340 4.2 75.7 1.0 CA A:GLY65 4.4 70.5 1.0 C7 A:F8E1340 4.6 70.1 1.0 O2 A:F8E1340 4.7 75.1 1.0 C A:ILE64 4.7 69.7 1.0 CG A:ASN137 5.0 50.1 1.0

Bromine binding site 2 out of 2 in the TTBK1 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of TTBK1 in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1341 b:0.7 occ:1.00 BR B:F8E1341 0.0 0.7 1.0 C10 B:F8E1341 1.9 0.8 1.0 C9 B:F8E1341 2.8 0.0 1.0 C5 B:F8E1341 2.9 0.0 1.0 C3 B:F8E1341 3.2 0.0 1.0 O2 B:F8E1341 3.5 0.7 1.0 N B:GLY66 3.7 88.7 1.0 O4 B:F8E1341 3.9 0.9 1.0 CA B:GLY65 4.1 75.3 1.0 C8 B:F8E1341 4.1 0.3 1.0 C6 B:F8E1341 4.2 0.9 1.0 C B:GLY65 4.4 86.0 1.0 O B:ILE64 4.6 71.9 1.0 C7 B:F8E1341 4.6 0.6 1.0 CA B:GLY66 4.6 90.6 1.0 C1 B:F8E1341 5.0 0.9 1.0

Y.Xue, P.T.Wan, P.Hillertz, F.Schweikart, Y.Zhao, L.Wissler, N.Dekker. X-Ray Structural Analysis of Tau-Tubulin Kinase 1 and Its Interactions with Small Molecular Inhibitors. Chemmedchem V. 8 1846 2013.
ISSN: ISSN 1860-7179
PubMed: 24039150
DOI: 10.1002/CMDC.201300274