Chlorine in PDB 5da3: Crystal Structure of PTK6 Kinase Domain with Inhibitor

All present enzymatic activity of Crystal Structure of PTK6 Kinase Domain with Inhibitor:
2.7.10.2;

The structure of Crystal Structure of PTK6 Kinase Domain with Inhibitor, PDB code: 5da3 was solved by M.K.Thakur, S.Birudukota, S.Swaminathan, S.K.Battula, S.Vadivelu, R.Tyagi, R.Gosu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.372, 48.403, 71.924, 90.00, 105.14, 90.00
R / Rfree (%)	19.7 / 23

The binding sites of Chlorine atom in the Crystal Structure of PTK6 Kinase Domain with Inhibitor (pdb code 5da3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of PTK6 Kinase Domain with Inhibitor, PDB code: 5da3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of PTK6 Kinase Domain with 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 PTK6 Kinase Domain with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:16.7 occ:0.50 CL2 A:58V503 0.0 16.7 0.5 C4 A:58V503 1.6 18.8 0.5 C26 A:58V503 1.7 17.1 0.5 C5 A:58V503 2.6 17.9 0.5 C25 A:58V503 2.6 16.7 0.5 C3 A:58V503 2.6 18.7 0.5 C3 A:58V503 2.7 16.8 0.5 O A:HOH753 3.0 34.7 1.0 C2 A:58V503 3.0 18.3 0.7 O A:HOH790 3.4 48.5 1.0 O A:ALA268 3.4 22.9 1.0 N28 A:58V503 3.5 16.9 0.7 C33 A:58V503 3.6 17.6 0.7 O1 A:58V503 3.6 15.1 0.7 C6 A:58V503 3.9 17.1 0.5 C26 A:58V503 3.9 20.0 0.5 C6 A:58V503 3.9 15.7 0.5 C4 A:58V503 4.0 16.9 0.5 C A:ALA268 4.3 22.5 1.0 C25 A:58V503 4.4 18.8 0.5 C5 A:58V503 4.4 16.3 0.5 CA A:ALA268 4.6 21.7 1.0 C29 A:58V503 4.7 18.7 0.7 CD2 A:LEU266 4.8 22.7 1.0 O A:MET267 4.8 20.9 1.0 NH2 A:ARG195 4.8 29.8 1.0 O A:HOH723 4.9 41.1 1.0 N7 A:58V503 5.0 14.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of PTK6 Kinase Domain with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of PTK6 Kinase Domain with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:24.4 occ:0.50 CL2 A:58V503 0.0 24.4 0.5 C4 A:58V503 1.6 16.9 0.5 C26 A:58V503 1.7 20.0 0.5 C5 A:58V503 2.6 16.3 0.5 C3 A:58V503 2.6 16.8 0.5 O A:HOH609 2.6 42.4 1.0 C25 A:58V503 2.7 18.8 0.5 C3 A:58V503 2.7 18.7 0.5 C2 A:58V503 3.0 18.3 0.7 O1 A:58V503 3.4 15.1 0.7 N28 A:58V503 3.5 16.9 0.7 O A:HOH789 3.8 30.4 1.0 C6 A:58V503 3.9 15.7 0.5 C26 A:58V503 3.9 17.1 0.5 C6 A:58V503 3.9 17.1 0.5 C4 A:58V503 4.0 18.8 0.5 C33 A:58V503 4.1 17.6 0.7 O A:HOH774 4.2 23.9 1.0 C29 A:58V503 4.4 18.7 0.7 C25 A:58V503 4.4 16.7 0.5 C5 A:58V503 4.4 17.9 0.5 O31 A:58V503 4.5 18.8 0.7 CD2 A:LEU197 4.6 24.9 1.0 C12 A:58V503 4.7 13.8 1.0 C30 A:58V503 4.7 18.2 0.7 O A:LEU197 4.8 23.0 1.0 O A:HOH622 4.8 42.6 1.0 N9 A:58V503 4.9 12.9 1.0 C32 A:58V503 4.9 19.1 0.7

M.K.Thakur, S.Birudukota, S.Swaminathan, S.K.Battula, S.Vadivelu, R.Tyagi, R.Gosu. Co-Crystal Structures of PTK6: with Dasatinib at 2.24 Angstrom , with Novel Imidazo[1,2-A]Pyrazin-8-Amine Derivative Inhibitor at 1.70 Angstrom Resolution Biochem. Biophys. Res. V. 482 1289 2017COMMUN..
ISSN: ESSN 1090-2104
PubMed: 27993680
DOI: 10.1016/J.BBRC.2016.12.030