Chlorine in PDB 6n6o: Crystal Structure of the Human Ttk in Complex with An Inhibitor

All present enzymatic activity of Crystal Structure of the Human Ttk in Complex with An Inhibitor:
2.7.12.1;

The structure of Crystal Structure of the Human Ttk in Complex with An Inhibitor, PDB code: 6n6o was solved by G.Fenalti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	61.84 / 2.60
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	71.410, 71.410, 122.491, 90.00, 90.00, 120.00
R / Rfree (%)	20 / 24.4

The structure of Crystal Structure of the Human Ttk in Complex with An Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Human Ttk in Complex with An Inhibitor (pdb code 6n6o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of the Human Ttk in Complex with An Inhibitor, PDB code: 6n6o:

Chlorine binding site 1 out of 1 in the Crystal Structure of the Human Ttk in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Human Ttk in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:52.9 occ:1.00 CL1 A:KE7801 0.0 52.9 1.0 C7 A:KE7801 1.7 47.5 1.0 C6 A:KE7801 2.7 50.4 1.0 C4 A:KE7801 2.8 48.4 1.0 O1 A:KE7801 3.2 51.5 1.0 C2 A:KE7801 3.4 45.9 1.0 C25 A:1PE802 3.4 49.5 1.0 C15 A:1PE802 3.5 56.8 1.0 CE A:MET602 3.6 58.0 1.0 N2 A:KE7801 3.8 51.0 1.0 OH6 A:1PE802 3.8 58.0 1.0 C5 A:KE7801 3.9 47.6 1.0 CG1 A:VAL539 4.1 49.1 1.0 CG2 A:VAL539 4.1 48.0 1.0 C26 A:1PE802 4.2 55.7 1.0 SD A:MET602 4.4 54.5 1.0 C3 A:KE7801 4.5 50.9 1.0 OH5 A:1PE802 4.7 61.0 1.0 CB A:VAL539 4.7 48.7 1.0 N1 A:KE7801 4.8 49.5 1.0 CD A:LYS553 4.8 55.0 1.0 C8 A:KE7801 4.9 54.5 1.0 C12 A:KE7801 5.0 49.2 1.0 CD1 A:ILE663 5.0 61.5 1.0

J.R.Riggs, J.Elsner, D.Cashion, D.Robinson, L.Tehrani, M.Nagy, K.E.Fultz, R.Krishna Narla, X.Peng, T.Tran, A.Kulkarni, S.Bahmanyar, K.Condroski, B.Pagarigan, G.Fenalti, L.Lebrun, K.Leftheris, D.Zhu, J.F.Boylan. Design and Optimization Leading to An Orally Active Ttk Protein Kinase Inhibitor with Robust Single Agent Efficacy. J.Med.Chem. V. 62 4401 2019.
ISSN: ISSN 0022-2623
PubMed: 30998356
DOI: 10.1021/ACS.JMEDCHEM.8B01869