Chlorine in PDB 4alu: Benzofuropyrimidinone Inhibitors of Pim-1

All present enzymatic activity of Benzofuropyrimidinone Inhibitors of Pim-1:
2.7.1.37; 2.7.11.1;

The structure of Benzofuropyrimidinone Inhibitors of Pim-1, PDB code: 4alu was solved by T.J.Stout, L.Adams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.51 / 2.60
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	97.162, 97.162, 81.053, 90.00, 90.00, 120.00
R / Rfree (%)	18.1 / 24.8

The structure of Benzofuropyrimidinone Inhibitors of Pim-1 also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Chlorine atom in the Benzofuropyrimidinone Inhibitors of Pim-1 (pdb code 4alu). 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 Benzofuropyrimidinone Inhibitors of Pim-1, PDB code: 4alu:

Chlorine binding site 1 out of 1 in the Benzofuropyrimidinone Inhibitors of Pim-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Benzofuropyrimidinone Inhibitors of Pim-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1308 b:49.0 occ:0.01 CL1 A:79O1308 0.0 49.0 0.0 C9 A:79O1308 1.7 49.1 0.0 CG1 A:VAL52 2.2 28.8 0.5 C8 A:79O1308 2.7 49.1 0.0 CG2 A:VAL52 2.7 25.8 0.5 C4 A:79O1308 2.7 49.2 1.0 C3 A:79O1308 3.0 49.2 1.0 CB A:VAL52 3.4 27.4 1.0 O A:GLY45 3.5 34.0 1.0 C A:GLY45 3.6 34.6 1.0 N2 A:79O1308 3.6 48.9 1.0 CB A:SER49 3.6 47.7 1.0 N1 A:79O1308 3.7 49.1 1.0 N A:VAL52 3.7 29.7 1.0 N A:SER46 3.8 36.0 1.0 OG A:SER49 3.8 49.0 1.0 C7 A:79O1308 4.0 49.1 0.0 C5 A:79O1308 4.0 49.1 0.0 CA A:SER46 4.1 38.4 1.0 CA A:VAL52 4.2 27.4 1.0 CA A:GLY45 4.3 33.4 1.0 C A:SER51 4.3 31.8 1.0 CA A:SER51 4.5 33.4 1.0 O A:GLY50 4.5 37.6 1.0 C6 A:79O1308 4.5 49.1 0.0 C10 A:79O1308 4.5 48.7 1.0 C A:SER46 4.6 39.9 1.0 CG2 A:VAL52 4.6 26.1 0.5 C2 A:79O1308 4.7 49.3 1.0 N A:SER51 4.7 36.2 1.0 CG1 A:VAL52 4.7 26.1 0.5 N A:GLY45 4.8 33.0 1.0 C A:GLY50 4.8 38.2 1.0 N A:GLY47 5.0 41.7 1.0

A.L.Tsuhako, D.S.Brown, E.S.Koltun, N.Aay, A.Arcalas, V.Chan, H.Du, S.Engst, M.Franzini, A.Galan, P.Huang, S.Johnston, B.Kane, M.H.Kim, A.D.Laird, R.Lin, L.Mock, I.Ngan, M.Pack, G.Stott, T.J.Stout, P.Yu, C.Zaharia, W.Zhang, P.Zhou, J.M.Nuss, P.C.Kearney, W.Xu. The Design, Synthesis, and Biological Evaluation of Pim Kinase Inhibitors. Bioorg.Med.Chem.Lett. V. 22 3732 2012.
ISSN: ISSN 0960-894X
PubMed: 22542012
DOI: 10.1016/J.BMCL.2012.04.025