Chlorine in PDB 3r7q: 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: 3r7q 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 / 2.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	141.782, 67.494, 105.892, 90.00, 96.43, 90.00
R / Rfree (%)	21.6 / 26.9

The binding sites of Chlorine atom in the Structure-Based Design of Thienobenzoxepin Inhibitors of PI3- Kinase (pdb code 3r7q). 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: 3r7q:

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:0.3 occ:1.00 CL1 A:FAV1 0.0 0.3 1.0 C18 A:FAV1 1.7 89.0 1.0 C17 A:FAV1 2.7 91.1 1.0 C13 A:FAV1 2.8 86.9 1.0 CD1 A:ILE879 3.1 45.8 1.0 N1 A:FAV1 3.1 83.5 1.0 CG2 A:ILE831 3.2 56.1 1.0 C12 A:FAV1 3.6 80.5 1.0 C19 A:FAV1 3.9 84.5 1.0 C11 A:FAV1 3.9 83.2 1.0 S1 A:FAV1 3.9 70.2 1.0 NZ A:LYS833 3.9 0.9 1.0 CE A:LYS833 4.0 93.5 1.0 C16 A:FAV1 4.0 86.7 1.0 C14 A:FAV1 4.0 87.7 1.0 CD1 A:ILE831 4.1 66.8 1.0 CB A:ILE831 4.1 57.0 1.0 CG1 A:ILE879 4.2 56.7 1.0 CB A:ILE879 4.4 61.3 1.0 O2 A:FAV1 4.5 79.1 1.0 CG2 A:ILE879 4.5 61.0 1.0 C15 A:FAV1 4.5 83.6 1.0 CE A:MET804 4.6 0.3 1.0 CG1 A:ILE831 4.6 64.6 1.0 CD A:LYS833 4.7 80.2 1.0 CB A:LYS833 4.8 65.8 1.0 C10 A:FAV1 5.0 78.5 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