Chlorine in PDB 2wi4: 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: 2wi4 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)	67.42 / 2.40
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	67.472, 90.063, 99.167, 90.00, 90.00, 90.00
R / Rfree (%)	23.152 / 28.514

The binding sites of Chlorine atom in the Orally Active 2-Amino Thienopyrimidine Inhibitors of the HSP90 Chaperone (pdb code 2wi4). 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: 2wi4:
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:49.9 occ:1.00 CL1 A:ZZ41224 0.0 49.9 1.0 C2 A:ZZ41224 1.8 41.1 1.0 C3 A:ZZ41224 2.8 41.3 1.0 C1 A:ZZ41224 2.8 44.3 1.0 CB A:PHE138 3.5 35.6 1.0 CG A:PHE138 3.9 35.4 1.0 CE2 A:TYR139 3.9 41.0 1.0 CD2 A:PHE138 3.9 36.0 1.0 O A:HOH2083 3.9 30.0 1.0 C4 A:ZZ41224 4.1 40.9 1.0 C5 A:ZZ41224 4.1 42.6 1.0 OH A:TYR139 4.2 46.1 1.0 CZ A:TYR139 4.3 43.9 1.0 CD1 A:LEU107 4.3 66.0 1.0 C6 A:ZZ41224 4.6 42.8 1.0 CD2 A:TYR139 4.6 39.6 1.0 O A:HOH2068 4.7 36.3 1.0 CD1 A:PHE138 4.8 33.6 1.0 CB A:LEU107 4.8 68.0 1.0 CA A:PHE138 4.9 35.4 1.0 CE2 A:PHE138 4.9 31.8 1.0 ND2 A:ASN51 5.0 43.6 1.0 O A:LEU107 5.0 69.5 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:49.6 occ:1.00 CL2 A:ZZ41224 0.0 49.6 1.0 C4 A:ZZ41224 1.8 40.9 1.0 C3 A:ZZ41224 2.8 41.3 1.0 C6 A:ZZ41224 2.9 42.8 1.0 C7 A:ZZ41224 3.2 40.6 1.0 N1 A:ZZ41224 3.3 39.0 1.0 CE A:MET98 3.5 34.9 1.0 O A:HOH2031 3.6 33.0 1.0 CG1 A:VAL150 3.9 34.9 1.0 CD1 A:PHE138 4.0 33.6 1.0 CE1 A:PHE138 4.0 34.2 1.0 C2 A:ZZ41224 4.1 41.1 1.0 C5 A:ZZ41224 4.1 42.6 1.0 SD A:MET98 4.1 39.3 1.0 C9 A:ZZ41224 4.2 43.4 1.0 CG2 A:THR184 4.2 33.1 1.0 C8 A:ZZ41224 4.3 39.8 1.0 CG2 A:VAL186 4.4 34.3 1.0 CG2 A:VAL150 4.5 37.1 1.0 C1 A:ZZ41224 4.6 44.3 1.0 N4 A:ZZ41224 4.7 49.4 1.0 CG A:PHE138 4.8 35.4 1.0 CD1 A:LEU107 4.8 66.0 1.0 CZ A:PHE138 4.8 30.0 1.0 CB A:VAL150 4.8 36.7 1.0 C10 A:ZZ41224 5.0 41.0 1.0 N2 A:ZZ41224 5.0 40.5 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