Chlorine in PDB 5o13: Crystal Structure of PIM1 Kinase in Complex with Small-Molecule Inhibitor

All present enzymatic activity of Crystal Structure of PIM1 Kinase in Complex with Small-Molecule Inhibitor:
2.7.11.1;

The structure of Crystal Structure of PIM1 Kinase in Complex with Small-Molecule Inhibitor, PDB code: 5o13 was solved by G.Dubin, J.Bogusz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.26 / 2.44
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	96.735, 96.735, 81.765, 90.00, 90.00, 120.00
R / Rfree (%)	15.9 / 21.4

The binding sites of Chlorine atom in the Crystal Structure of PIM1 Kinase in Complex with Small-Molecule Inhibitor (pdb code 5o13). 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 PIM1 Kinase in Complex with Small-Molecule Inhibitor, PDB code: 5o13:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of PIM1 Kinase in Complex with Small-Molecule 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 PIM1 Kinase in Complex with Small-Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:55.8 occ:1.00 CL A:9G5401 0.0 55.8 1.0 C23 A:9G5401 1.8 38.1 1.0 C22 A:9G5401 2.7 40.3 1.0 C24 A:9G5401 2.7 36.8 1.0 CD1 A:LEU174 3.5 37.8 1.0 CG A:ARG122 3.8 47.6 1.0 C10 A:9G5401 4.0 68.0 1.0 C21 A:9G5401 4.0 38.9 1.0 CB A:ALA65 4.0 40.8 1.0 C19 A:9G5401 4.0 36.7 1.0 CD A:ARG122 4.2 49.2 1.0 CD1 A:LEU44 4.2 55.2 1.0 CB A:ARG122 4.3 47.1 1.0 C9 A:9G5401 4.4 82.7 1.0 CA A:ARG122 4.4 46.4 1.0 CD A:PRO123 4.5 47.8 1.0 C20 A:9G5401 4.5 36.4 1.0 CG1 A:VAL126 4.6 47.7 1.0 O A:GLU121 4.6 43.3 1.0 O1 A:9G5401 4.8 55.6 1.0 CG A:LEU174 4.9 39.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of PIM1 Kinase in Complex with Small-Molecule 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 PIM1 Kinase in Complex with Small-Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:69.6 occ:1.00 NE1 A:TRP212 3.4 47.4 1.0 NH1 A:ARG205 3.5 47.2 1.0 CE2 A:PHE201 3.8 51.2 1.0 CD2 A:PHE201 3.8 46.5 1.0 CG A:ARG205 4.1 48.1 1.0 CB A:ARG205 4.1 45.4 1.0 CD A:ARG205 4.1 47.0 1.0 CE2 A:TRP212 4.2 44.2 1.0 CD1 A:TRP212 4.3 44.4 1.0 CA A:ARG205 4.4 45.2 1.0 CZ2 A:TRP212 4.4 43.5 1.0 CZ A:ARG205 4.6 47.2 1.0 NE A:ARG205 4.8 47.5 1.0 O A:PHE201 4.9 45.6 1.0 N A:ARG205 5.0 42.8 1.0

J.Bogusz, K.Zrubek, K.P.Rembacz, P.Grudnik, P.Golik, M.Romanowska, B.Wladyka, G.Dubin. Structural Analysis of PIM1 Kinase Complexes with Atp-Competitive Inhibitors. Sci Rep V. 7 13399 2017.
ISSN: ESSN 2045-2322
PubMed: 29042609
DOI: 10.1038/S41598-017-13557-Z