Chlorine in PDB 3r7r: Structure-Based Design of Thienobenzoxepin Inhibitors of PI3-Kinase

All present enzymatic activity of Structure-Based Design of Thienobenzoxepin Inhibitors of PI3-Kinase:
2.7.1.153;

The structure of Structure-Based Design of Thienobenzoxepin Inhibitors of PI3-Kinase, PDB code: 3r7r was solved by J.M.Murray, C.Wiesmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.93 / 2.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	143.792, 67.868, 106.933, 90.00, 95.40, 90.00
R / Rfree (%)	20.7 / 25.3

The binding sites of Chlorine atom in the Structure-Based Design of Thienobenzoxepin Inhibitors of PI3-Kinase (pdb code 3r7r). 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 Structure-Based Design of Thienobenzoxepin Inhibitors of PI3-Kinase, PDB code: 3r7r:

Chlorine binding site 1 out of 1 in the Structure-Based Design of Thienobenzoxepin Inhibitors of PI3-Kinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure-Based Design of Thienobenzoxepin Inhibitors of PI3-Kinase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:0.0 occ:1.00 CL1 A:FAZ1 0.0 0.0 1.0 C19 A:FAZ1 1.7 96.5 1.0 C14 A:FAZ1 2.7 0.4 1.0 C18 A:FAZ1 2.7 89.7 1.0 N1 A:FAZ1 2.9 0.2 1.0 C13 A:FAZ1 3.3 0.2 1.0 CD1 A:ILE879 3.5 80.5 1.0 C22 A:FAZ1 3.6 0.4 1.0 CG2 A:ILE831 3.6 76.2 1.0 C11 A:FAZ1 3.6 0.7 1.0 S1 A:FAZ1 3.7 91.3 1.0 NZ A:LYS833 3.7 0.6 1.0 CE A:LYS833 3.9 0.8 1.0 C17 A:FAZ1 3.9 81.2 1.0 C15 A:FAZ1 3.9 0.8 1.0 O2 A:FAZ1 4.1 94.8 1.0 CE A:MET804 4.4 0.6 1.0 C16 A:FAZ1 4.4 0.1 1.0 CD A:LYS833 4.5 0.4 1.0 CD1 A:ILE831 4.5 81.8 1.0 CB A:ILE831 4.6 80.3 1.0 C12 A:FAZ1 4.7 0.3 1.0 CG1 A:ILE879 4.7 83.9 1.0 CB A:LYS833 4.9 0.2 1.0 CG A:PRO810 4.9 83.8 1.0 CG1 A:ILE831 4.9 81.8 1.0

S.T.Staben, M.Siu, R.Goldsmith, A.G.Olivero, S.Do, D.J.Burdick, T.P.Heffron, J.Dotson, D.P.Sutherlin, B.Y.Zhu, V.Tsui, H.Le, L.Lee, J.Lesnick, C.Lewis, J.M.Murray, J.Nonomiya, J.Pang, W.W.Prior, L.Salphati, L.Rouge, D.Sampath, S.Sideris, C.Wiesmann, P.Wu. Structure-Based Design of Thienobenzoxepin Inhibitors of PI3-Kinase. Bioorg.Med.Chem.Lett. V. 21 4054 2011.
ISSN: ISSN 0960-894X
PubMed: 21636270
DOI: 10.1016/J.BMCL.2011.04.124