Chlorine in PDB 6l17: Crystal Structure of Ser/Thr Kinase PIM1 in Complex with 10-Debc Derivatives

All present enzymatic activity of Crystal Structure of Ser/Thr Kinase PIM1 in Complex with 10-Debc Derivatives:
2.7.11.1;

The structure of Crystal Structure of Ser/Thr Kinase PIM1 in Complex with 10-Debc Derivatives, PDB code: 6l17 was solved by W.Zhang, Y.Xie, R.Cao, N.Huang, Y.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	84.42 / 1.75
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	97.477, 97.477, 81.697, 90.00, 90.00, 120.00
R / Rfree (%)	18.4 / 20.5

The binding sites of Chlorine atom in the Crystal Structure of Ser/Thr Kinase PIM1 in Complex with 10-Debc Derivatives (pdb code 6l17). 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 Crystal Structure of Ser/Thr Kinase PIM1 in Complex with 10-Debc Derivatives, PDB code: 6l17:

Chlorine binding site 1 out of 1 in the Crystal Structure of Ser/Thr Kinase PIM1 in Complex with 10-Debc Derivatives


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 Ser/Thr Kinase PIM1 in Complex with 10-Debc Derivatives within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:27.0 occ:1.00 CL1 A:E2X401 0.0 27.0 1.0 C13 A:E2X401 1.7 22.7 1.0 C12 A:E2X401 2.6 23.1 1.0 C14 A:E2X401 2.8 22.8 1.0 N25 A:E2X401 3.0 23.7 1.0 CD1 A:LEU44 3.8 29.8 1.0 CG1 A:VAL126 3.8 26.2 1.0 O A:HOH670 3.9 33.8 1.0 CD1 A:LEU174 4.0 25.5 1.0 C15 A:E2X401 4.0 22.5 1.0 O A:HOH675 4.0 50.3 1.0 C11 A:E2X401 4.1 23.1 1.0 CG A:ARG122 4.4 24.8 1.0 CD A:ARG122 4.4 26.6 1.0 C10 A:E2X401 4.5 22.6 1.0 CD2 A:LEU174 4.6 25.7 1.0 CG2 A:VAL126 4.8 27.8 1.0 CG A:LEU44 4.9 30.6 1.0 CB A:VAL126 4.9 26.9 1.0 CG A:LEU174 5.0 24.2 1.0

G.Li, W.Zhang, Y.Xie, Y.Li, R.Cao, G.Zheng, N.Huang, Y.Zhou. Structure-Based Optimization of 10-Debc Derivatives As Potent and Selective Pim-1 Kinase Inhibitors. J.Chem.Inf.Model. V. 60 3287 2020.
ISSN: ESSN 1549-960X
PubMed: 32407627
DOI: 10.1021/ACS.JCIM.0C00245