Arsenic in PDB 6b4w: Ttk in Complex with Inhibitor

All present enzymatic activity of Ttk in Complex with Inhibitor:
2.7.12.1;

The structure of Ttk in Complex with Inhibitor, PDB code: 6b4w was solved by S.Delker, P.P.Chamberlain, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.01 / 2.90
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	71.351, 109.581, 114.401, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 25.3

The binding sites of Arsenic atom in the Ttk in Complex with Inhibitor (pdb code 6b4w). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total only one binding site of Arsenic was determined in the Ttk in Complex with Inhibitor, PDB code: 6b4w:

Arsenic binding site 1 out of 1 in the Ttk in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Ttk in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:As802 b:63.5 occ:1.00 AS A:CAC802 0.0 63.5 1.0 O1 A:CAC802 1.7 74.2 1.0 O2 A:CAC802 1.7 70.0 1.0 C1 A:CAC802 2.0 66.9 1.0 C2 A:CAC802 2.0 64.1 1.0 N A:ILE782 3.6 49.3 1.0 CA A:SER781 3.8 42.3 1.0 CB A:SER781 3.8 39.2 1.0 CD A:LYS714 3.9 46.0 1.0 CB A:PRO713 3.9 45.3 1.0 CG1 A:ILE782 3.9 47.7 1.0 CE A:LYS714 4.1 53.9 1.0 C A:SER781 4.2 45.3 1.0 C A:PRO713 4.2 47.1 1.0 CG2 A:VAL717 4.3 45.3 1.0 O A:PRO713 4.3 45.2 1.0 ND1 A:HIS639 4.3 41.7 1.0 CB A:ILE782 4.3 44.0 1.0 N A:LYS714 4.4 47.0 1.0 CE1 A:HIS639 4.4 40.3 1.0 CD A:PRO783 4.5 39.1 1.0 CA A:ILE782 4.5 45.1 1.0 CA A:LYS714 4.6 44.5 1.0 CA A:PRO713 4.7 49.7 1.0 CG A:PRO713 4.9 51.0 1.0 CD1 A:ILE782 4.9 50.8 1.0 OG A:SER781 5.0 40.0 1.0

J.R.Riggs, M.Nagy, J.Elsner, P.Erdman, D.Cashion, D.Robinson, R.Harris, D.Huang, L.Tehrani, G.Deyanat-Yazdi, R.K.Narla, X.Peng, T.Tran, L.Barnes, T.Miller, J.Katz, Y.Tang, M.Chen, M.F.Moghaddam, S.Bahmanyar, B.Pagarigan, S.Delker, L.Lebrun, P.P.Chamberlain, A.Calabrese, S.S.Canan, K.Leftheris, D.Zhu, J.F.Boylan. The Discovery of A Dual Ttk Protein Kinase/CDC2-Like Kinase (CLK2) Inhibitor For the Treatment of Triple Negative Breast Cancer Initiated From A Phenotypic Screen. J. Med. Chem. V. 60 8989 2017.
ISSN: ISSN 1520-4804
PubMed: 28991472
DOI: 10.1021/ACS.JMEDCHEM.7B01223