Chlorine in PDB 6ytw: CLK3 Bound with Benzothiazole TG003 (Cpd 2)

All present enzymatic activity of CLK3 Bound with Benzothiazole TG003 (Cpd 2):
2.7.12.1;

The structure of CLK3 Bound with Benzothiazole TG003 (Cpd 2), PDB code: 6ytw was solved by M.Schroeder, A.Chaikuad, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.69 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	96.057, 131.599, 83.598, 90.00, 107.98, 90.00
R / Rfree (%)	18.4 / 22.7

The binding sites of Chlorine atom in the CLK3 Bound with Benzothiazole TG003 (Cpd 2) (pdb code 6ytw). 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 CLK3 Bound with Benzothiazole TG003 (Cpd 2), PDB code: 6ytw:

Chlorine binding site 1 out of 1 in the CLK3 Bound with Benzothiazole TG003 (Cpd 2)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of CLK3 Bound with Benzothiazole TG003 (Cpd 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl510 b:47.8 occ:1.00 NZ A:LYS405 3.1 43.2 1.0 NZ A:LYS403 3.5 31.4 1.0 O B:HOH720 3.5 22.6 1.0 O A:HOH703 3.6 35.3 1.0 CE A:LYS405 3.7 37.5 1.0 O B:HOH771 3.7 47.7 1.0 NH1 A:ARG402 3.9 23.1 1.0 O B:HOH676 4.0 22.6 1.0 CD2 B:HIS328 4.5 26.4 1.0 CD A:LYS405 4.5 34.4 1.0 CE A:LYS403 4.5 31.9 1.0 O B:HIS328 4.7 22.2 1.0 CZ A:ARG402 4.9 22.4 1.0 NH2 A:ARG402 4.9 22.5 1.0 CD A:LYS403 5.0 29.6 1.0

M.Schroder, A.N.Bullock, O.Fedorov, F.Bracher, A.Chaikuad, S.Knapp. Dfg-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing A Basis For Rational Design of Kinase Inhibitor Selectivity. J.Med.Chem. V. 63 10224 2020.
ISSN: ISSN 0022-2623
PubMed: 32787076
DOI: 10.1021/ACS.JMEDCHEM.0C00898