Chlorine in PDB 2wi6: Orally Active 2-Amino Thienopyrimidine Inhibitors of the HSP90 Chaperone

The structure of Orally Active 2-Amino Thienopyrimidine Inhibitors of the HSP90 Chaperone, PDB code: 2wi6 was solved by P.A.Brough, X.Barril, J.Borgognoni, P.Chene, N.G.M.Davies, B.Davis, M.J.Drysdale, B.Dymock, S.A.Eccles, C.Garcia-Echeverria, C.Fromont, A.Hayes, R.E.Hubbard, A.M.Jordan, M.Rugaard-Jensen, A.Massey, A.Merret, A.Padfield, R.Parsons, T.Radimerski, F.I.Raynaud, A.Robertson, S.D.Roughley, J.Schoepfer, H.Simmonite, A.Surgenor, M.Valenti, S.Walls, P.Webb, M.Wood, P.Workman, L.M.Wright, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.80 / 2.18
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	64.930, 87.957, 99.132, 90.00, 90.00, 90.00
R / Rfree (%)	23.3 / 30.4

The binding sites of Chlorine atom in the Orally Active 2-Amino Thienopyrimidine Inhibitors of the HSP90 Chaperone (pdb code 2wi6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Orally Active 2-Amino Thienopyrimidine Inhibitors of the HSP90 Chaperone, PDB code: 2wi6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Orally Active 2-Amino Thienopyrimidine Inhibitors of the HSP90 Chaperone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Orally Active 2-Amino Thienopyrimidine Inhibitors of the HSP90 Chaperone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1224 b:48.0 occ:1.00 CL2 A:ZZ61224 0.0 48.0 1.0 C21 A:ZZ61224 1.8 43.2 1.0 C20 A:ZZ61224 2.8 41.1 1.0 C11 A:ZZ61224 2.9 45.9 1.0 C2 A:ZZ61224 3.2 49.4 1.0 N1 A:ZZ61224 3.2 48.9 1.0 CG1 A:VAL150 3.8 38.2 1.0 O A:HOH2008 3.9 45.5 1.0 CE A:MET98 3.9 54.5 1.0 CD1 A:PHE138 4.0 43.2 1.0 CE1 A:PHE138 4.0 42.0 1.0 C19 A:ZZ61224 4.1 40.9 1.0 CD2 A:LEU107 4.1 54.3 1.0 C17 A:ZZ61224 4.1 42.8 1.0 C4 A:ZZ61224 4.2 49.5 1.0 CD1 A:LEU107 4.2 56.3 1.0 CG2 A:VAL150 4.3 37.1 1.0 C6 A:ZZ61224 4.3 53.6 1.0 CG2 A:THR184 4.3 49.6 1.0 CG A:LEU107 4.5 58.4 1.0 C18 A:ZZ61224 4.6 41.3 1.0 CG2 A:VAL186 4.6 35.6 1.0 CB A:VAL150 4.6 40.6 1.0 CG A:PHE138 4.7 44.7 1.0 SD A:MET98 4.7 57.7 1.0 N10 A:ZZ61224 4.7 45.9 1.0 CZ A:PHE138 4.8 41.9 1.0

Chlorine binding site 2 out of 2 in the Orally Active 2-Amino Thienopyrimidine Inhibitors of the HSP90 Chaperone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Orally Active 2-Amino Thienopyrimidine Inhibitors of the HSP90 Chaperone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1224 b:50.0 occ:1.00 CL1 A:ZZ61224 0.0 50.0 1.0 C19 A:ZZ61224 1.8 40.9 1.0 C20 A:ZZ61224 2.8 41.1 1.0 C18 A:ZZ61224 2.8 41.3 1.0 CB A:PHE138 3.4 45.6 1.0 CD2 A:PHE138 3.4 43.7 1.0 CE2 A:TYR139 3.5 41.8 1.0 O A:ASN106 3.6 63.0 1.0 CG A:PHE138 3.7 44.7 1.0 OH A:TYR139 3.7 47.5 1.0 CZ A:TYR139 3.8 44.4 1.0 O A:HOH2017 3.9 44.5 1.0 C21 A:ZZ61224 4.1 43.2 1.0 C17 A:ZZ61224 4.1 42.8 1.0 CD2 A:TYR139 4.2 41.5 1.0 CG A:LEU107 4.3 58.4 1.0 CD1 A:LEU107 4.4 56.3 1.0 CE2 A:PHE138 4.4 40.5 1.0 CA A:LEU107 4.5 62.2 1.0 C11 A:ZZ61224 4.6 45.9 1.0 C A:ASN106 4.7 62.6 1.0 CE1 A:TYR139 4.7 43.5 1.0 CA A:PHE138 4.7 45.7 1.0 CD1 A:PHE138 4.7 43.2 1.0 N A:PHE138 4.9 48.2 1.0 CB A:LEU107 4.9 61.4 1.0

P.A.Brough, X.Barril, J.Borgognoni, P.Chene, N.G.M.Davies, B.Davis, M.J.Drysdale, B.Dymock, S.A.Eccles, C.Garcia-Echeverria, C.Fromont, A.Hayes, R.E.Hubbard, A.M.Jordan, M.R.Jensen, A.Massey, A.Merrett, A.Padfield, R.Parsons, T.Radimerski, F.I.Raynaud, A.Robertson, S.D.Roughley, J.Schoepfer, H.Simmonite, S.Y.Sharp, A.Surgenor, M.Valenti, S.Walls, P.Webb, M.Wood, P.Workman, L.M.Wright. Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2- Aminothieno[2,3-D]Pyrimidine Inhibitors of the HSP90 Molecular Chaperone. J.Med.Chem. V. 52 4794 2009.
ISSN: ISSN 0022-2623
PubMed: 19610616
DOI: 10.1021/JM900357Y