Chlorine in PDB 6vru: Pim-Inhibitor Complex 1

All present enzymatic activity of Pim-Inhibitor Complex 1:
2.7.11.1;

The structure of Pim-Inhibitor Complex 1, PDB code: 6vru was solved by C.E.Barberis, J.D.Batchelor, I.Mechin, J.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.07
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	98.555, 98.555, 81.009, 90.00, 90.00, 120.00
R / Rfree (%)	17.9 / 20.2

The binding sites of Chlorine atom in the Pim-Inhibitor Complex 1 (pdb code 6vru). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Pim-Inhibitor Complex 1, PDB code: 6vru:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Pim-Inhibitor Complex 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pim-Inhibitor Complex 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:19.9 occ:1.00 CLAX A:ROY402 0.0 19.9 1.0 CAI A:ROY402 1.7 22.8 1.0 CAH A:ROY402 2.8 24.6 1.0 CAE A:ROY402 2.8 21.5 1.0 CAV A:ROY402 3.1 31.4 1.0 CLAJ A:ROY402 3.3 7.9 1.0 CAU A:ROY402 3.3 29.0 1.0 CAD A:ROY402 3.4 20.2 1.0 CD1 A:LEU174 3.6 21.3 1.0 NAG A:ROY402 3.9 24.8 1.0 CG A:ARG122 3.9 27.6 1.0 CAF A:ROY402 3.9 23.0 1.0 CD A:ARG122 4.2 27.8 1.0 CAW A:ROY402 4.2 31.7 1.0 CD1 A:LEU44 4.3 25.7 1.0 CB A:ALA65 4.3 20.7 1.0 CB A:ARG122 4.3 25.1 1.0 CD A:PRO123 4.5 29.2 1.0 CA A:ARG122 4.6 26.2 1.0 CG1 A:VAL126 4.7 25.4 1.0 CAA A:ROY402 4.8 22.7 1.0 CG2 A:VAL126 4.9 27.0 1.0 CG A:LEU174 5.0 19.3 1.0

Chlorine binding site 2 out of 2 in the Pim-Inhibitor Complex 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pim-Inhibitor Complex 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:7.9 occ:1.00 CLAJ A:ROY402 0.0 7.9 1.0 CAD A:ROY402 1.7 20.2 1.0 CAA A:ROY402 2.7 22.7 1.0 CAE A:ROY402 2.7 21.5 1.0 CLAX A:ROY402 3.3 19.9 1.0 CAI A:ROY402 3.3 22.8 1.0 O A:GLU121 3.4 28.0 1.0 CB A:ALA65 3.6 20.7 1.0 CD1 A:LEU174 4.0 21.3 1.0 CAB A:ROY402 4.0 23.9 1.0 CAF A:ROY402 4.0 23.0 1.0 CG2 A:ILE104 4.1 36.9 1.0 CB A:LEU120 4.2 19.4 1.0 CD1 A:LEU120 4.3 23.6 1.0 CD1 A:ILE104 4.4 37.8 1.0 NAC A:ROY402 4.5 24.4 1.0 CG2 A:ILE185 4.5 21.0 1.0 CG1 A:ILE104 4.5 39.3 1.0 C A:GLU121 4.6 27.1 1.0 CAH A:ROY402 4.7 24.6 1.0 CA A:ARG122 4.8 26.2 1.0 NAG A:ROY402 4.9 24.8 1.0 CG A:LEU120 5.0 21.6 1.0 CB A:ILE104 5.0 33.6 1.0 CA A:ALA65 5.0 22.4 1.0

C.Barberis, P.Erdman, M.Czekaj, L.Fire, J.Pribish, E.Tserlin, S.Maniar, J.D.Batchelor, J.Liu, V.F.Patel, A.Hebert, M.Levit, A.Wang, F.Sun, S.A.Huang. Discovery of SARXXXX92, A Pan-Pim Kinase Inhibitor, Efficacious in A KG1 Tumor Model. Bioorg.Med.Chem.Lett. V. 30 27625 2020.
ISSN: ESSN 1464-3405
PubMed: 33096160
DOI: 10.1016/J.BMCL.2020.127625