Fluorine in PDB 4j6i: Discovery of Thiazolobenzoxepin PI3-Kinase Inhibitors That Spare the PI3-Kinase Beta Isoform

All present enzymatic activity of Discovery of Thiazolobenzoxepin PI3-Kinase Inhibitors That Spare the PI3-Kinase Beta Isoform:
2.7.1.153; 2.7.11.1;

The structure of Discovery of Thiazolobenzoxepin PI3-Kinase Inhibitors That Spare the PI3-Kinase Beta Isoform, PDB code: 4j6i was solved by J.M.Murray, L.Rouge, P.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.85 / 2.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	143.671, 67.161, 106.655, 90.00, 95.43, 90.00
R / Rfree (%)	20.5 / 25.1

The binding sites of Fluorine atom in the Discovery of Thiazolobenzoxepin PI3-Kinase Inhibitors That Spare the PI3-Kinase Beta Isoform (pdb code 4j6i). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Discovery of Thiazolobenzoxepin PI3-Kinase Inhibitors That Spare the PI3-Kinase Beta Isoform, PDB code: 4j6i:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Discovery of Thiazolobenzoxepin PI3-Kinase Inhibitors That Spare the PI3-Kinase Beta Isoform


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of Thiazolobenzoxepin PI3-Kinase Inhibitors That Spare the PI3-Kinase Beta Isoform within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:74.0 occ:1.00 F31 A:1JV1201 0.0 74.0 1.0 C30 A:1JV1201 1.4 79.4 1.0 F33 A:1JV1201 2.3 80.5 1.0 F32 A:1JV1201 2.3 86.4 1.0 C29 A:1JV1201 2.4 75.8 1.0 N28 A:1JV1201 2.9 75.0 1.0 CD1 A:ILE831 3.3 63.8 1.0 CG2 A:ILE831 3.4 65.8 1.0 C24 A:1JV1201 3.5 74.5 1.0 N21 A:1JV1201 3.5 71.7 1.0 N27 A:1JV1201 3.7 73.6 1.0 C22 A:1JV1201 3.8 72.0 1.0 SD A:MET804 4.3 71.1 1.0 CD A:LYS833 4.3 81.3 1.0 CB A:ILE831 4.3 64.0 1.0 CG1 A:ILE831 4.3 62.6 1.0 CE A:MET804 4.4 0.3 1.0 CD1 A:ILE879 4.5 44.1 1.0 N25 A:1JV1201 4.5 75.4 1.0 CG A:PRO810 4.5 73.0 1.0 CB A:PRO810 4.5 71.7 1.0 C26 A:1JV1201 4.5 73.6 1.0 C20 A:1JV1201 4.6 70.7 1.0 C13 A:1JV1201 4.7 79.5 1.0

Fluorine binding site 2 out of 3 in the Discovery of Thiazolobenzoxepin PI3-Kinase Inhibitors That Spare the PI3-Kinase Beta Isoform


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of Thiazolobenzoxepin PI3-Kinase Inhibitors That Spare the PI3-Kinase Beta Isoform within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:86.4 occ:1.00 F32 A:1JV1201 0.0 86.4 1.0 C30 A:1JV1201 1.4 79.4 1.0 F33 A:1JV1201 2.3 80.5 1.0 C29 A:1JV1201 2.3 75.8 1.0 F31 A:1JV1201 2.3 74.0 1.0 N28 A:1JV1201 3.6 75.0 1.0 SD A:MET804 3.9 71.1 1.0 CG A:PRO810 4.1 73.0 1.0 N27 A:1JV1201 4.4 73.6 1.0 N21 A:1JV1201 4.6 71.7 1.0 C24 A:1JV1201 4.7 74.5 1.0 CB A:PRO810 4.8 71.7 1.0 CD1 A:ILE831 4.8 63.8 1.0 CB A:SER806 4.8 96.7 1.0 CE A:MET804 4.8 0.3 1.0 C13 A:1JV1201 4.9 79.5 1.0

Fluorine binding site 3 out of 3 in the Discovery of Thiazolobenzoxepin PI3-Kinase Inhibitors That Spare the PI3-Kinase Beta Isoform


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Discovery of Thiazolobenzoxepin PI3-Kinase Inhibitors That Spare the PI3-Kinase Beta Isoform within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:80.5 occ:1.00 F33 A:1JV1201 0.0 80.5 1.0 C30 A:1JV1201 1.4 79.4 1.0 F32 A:1JV1201 2.3 86.4 1.0 F31 A:1JV1201 2.3 74.0 1.0 C29 A:1JV1201 2.4 75.8 1.0 N28 A:1JV1201 2.7 75.0 1.0 N27 A:1JV1201 2.8 73.6 1.0 CD A:LYS833 3.1 81.3 1.0 NZ A:LYS833 3.1 86.2 1.0 CE A:LYS833 3.4 82.7 1.0 CG A:PRO810 3.9 73.0 1.0 C26 A:1JV1201 3.9 73.6 1.0 C24 A:1JV1201 3.9 74.5 1.0 N25 A:1JV1201 4.5 75.4 1.0 CG A:LYS833 4.5 80.1 1.0 CB A:PRO810 4.6 71.7 1.0 C22 A:1JV1201 4.9 72.0 1.0 OG A:SER806 4.9 96.1 1.0 N21 A:1JV1201 5.0 71.7 1.0

S.T.Staben, C.Ndubaku, N.Blaquiere, M.Belvin, R.J.Bull, D.Dudley, K.Edgar, D.Gray, R.Heald, T.P.Heffron, G.E.Jones, M.Jones, A.Kolesnikov, L.Lee, J.Lesnick, C.Lewis, J.Murray, N.J.Mclean, J.Nonomiya, A.G.Olivero, R.Ord, J.Pang, S.Price, W.W.Prior, L.Rouge, L.Salphati, D.Sampath, J.Wallin, L.Wang, B.Wei, C.Weismann, P.Wu. Discovery of Thiazolobenzoxepin PI3-Kinase Inhibitors That Spare the PI3-Kinase Beta Isoform. Bioorg.Med.Chem.Lett. V. 23 2606 2013.
ISSN: ISSN 0960-894X
PubMed: 23540645
DOI: 10.1016/J.BMCL.2013.02.102