Chlorine in PDB 7n81: Crystal Structure of PI5P4KIIBETA Complex with CC260

All present enzymatic activity of Crystal Structure of PI5P4KIIBETA Complex with CC260:
2.7.1.149;

The structure of Crystal Structure of PI5P4KIIBETA Complex with CC260, PDB code: 7n81 was solved by S.Chen, Y.Ha, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	73.523, 51.748, 107.606, 90, 95.38, 90
R / Rfree (%)	18.7 / 28.1

The binding sites of Chlorine atom in the Crystal Structure of PI5P4KIIBETA Complex with CC260 (pdb code 7n81). 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 PI5P4KIIBETA Complex with CC260, PDB code: 7n81:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of PI5P4KIIBETA Complex with CC260


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 PI5P4KIIBETA Complex with CC260 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:116.3 occ:1.00 CL1 B:HKP501 0.0 116.3 1.0 CAP B:HKP501 1.8 99.9 1.0 CAQ B:HKP501 2.7 90.4 1.0 CAO B:HKP501 2.8 98.7 1.0 OBA B:HKP501 3.1 90.8 1.0 O B:HOH663 3.3 44.2 1.0 CB B:ASP130 3.6 108.4 1.0 OG B:SER129 3.7 82.8 1.0 NZ B:LYS214 3.8 75.6 1.0 CAL B:HKP501 4.0 83.8 1.0 CAN B:HKP501 4.1 96.5 1.0 N B:ASP130 4.2 121.6 1.0 CD1 B:PHE205 4.3 62.6 1.0 CA B:ASP130 4.5 115.7 1.0 CZ B:PHE139 4.5 75.7 1.0 CAM B:HKP501 4.6 92.2 1.0 CE B:LYS214 4.7 77.2 1.0 N B:SER131 4.7 106.2 1.0 CE1 B:PHE205 4.8 57.9 1.0 CE2 B:PHE139 4.9 70.8 1.0 CB B:SER129 5.0 85.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of PI5P4KIIBETA Complex with CC260


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 PI5P4KIIBETA Complex with CC260 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:85.3 occ:1.00 CL2 B:HKP501 0.0 85.3 1.0 CAN B:HKP501 1.8 96.5 1.0 CAM B:HKP501 2.7 92.2 1.0 CAO B:HKP501 2.9 98.7 1.0 OBA B:HKP501 3.1 90.8 1.0 O B:HOH661 3.6 79.7 1.0 CB B:GLN132 3.9 116.1 1.0 CAL B:HKP501 4.1 83.8 1.0 CAP B:HKP501 4.2 99.9 1.0 CD1 B:LEU282 4.2 43.7 1.0 CD2 B:LEU282 4.3 46.2 1.0 CG B:LEU282 4.5 47.2 1.0 CBC B:HKP501 4.6 88.1 1.0 CE1 B:PHE205 4.6 57.9 1.0 CAQ B:HKP501 4.6 90.4 1.0 CBG B:HKP501 4.7 89.4 1.0 CZ B:PHE139 4.7 75.7 1.0 CE1 B:PHE139 4.7 77.2 1.0 CD B:LYS214 4.8 77.0 1.0 N3 B:HKP501 4.9 70.8 1.0 CA B:GLN132 4.9 115.2 1.0 N B:GLN132 4.9 110.0 1.0 CZ B:PHE205 4.9 60.4 1.0

S.Chen, C.Chandra Tjin, X.Gao, Y.Xue, H.Jiao, R.Zhang, M.Wu, Z.He, J.Ellman, Y.Ha. Pharmacological Inhibition of PI5P4KALPHA/Beta Disrupts Cell Energy Metabolism and Selectively Kills P53-Null Tumor Cells. Proc Natl Acad Sci U S A V. 118 2021.
ISSN: ESSN 1091-6490
PubMed: 34001596
DOI: 10.1073/PNAS.2002486118