Chlorine in PDB 4bqg: Structure of HSP90 with An Inhibitor Bound

The structure of Structure of HSP90 with An Inhibitor Bound, PDB code: 4bqg was solved by E.Casale, M.G.Brasca, S.Mantegani, N.Amboldi, S.Bindi, D.Caronni, W.Ceccarelli, N.Colombo, A.Deponti, D.Donati, A.Ermoli, G.Fachin, E.R.Felder, R.D.Ferguson, C.Fiorelli, M.Guanci, A.Isacchi, E.Pesenti, P.Polucci, L.Riceputi, F.Sola, C.Visco, F.Zuccotto, G.Fogliatto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.52 / 1.90
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	67.807, 90.346, 98.471, 90.00, 90.00, 90.00
R / Rfree (%)	20.037 / 23.496

The binding sites of Chlorine atom in the Structure of HSP90 with An Inhibitor Bound (pdb code 4bqg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of HSP90 with An Inhibitor Bound, PDB code: 4bqg:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of HSP90 with An Inhibitor Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of HSP90 with An Inhibitor Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1225 b:40.7 occ:1.00 CL6 A:50Q1225 0.0 40.7 1.0 C11 A:50Q1225 1.8 33.4 1.0 C13 A:50Q1225 2.7 34.5 1.0 C10 A:50Q1225 2.8 30.4 1.0 CL5 A:50Q1225 3.0 45.1 1.0 CE2 A:PHE138 3.4 31.8 1.0 CD2 A:PHE138 3.4 31.2 1.0 OH A:TYR139 3.7 31.7 1.0 O A:HOH2105 3.9 38.4 1.0 CZ2 A:TRP162 4.0 26.3 1.0 C15 A:50Q1225 4.0 31.6 1.0 C09 A:50Q1225 4.0 30.6 1.0 O A:HOH2091 4.1 33.6 1.0 CZ A:TYR139 4.1 30.2 1.0 CE1 A:TYR139 4.1 29.2 1.0 CE2 A:TRP162 4.3 27.0 1.0 CZ A:PHE138 4.3 30.4 1.0 CG A:PHE138 4.3 29.2 1.0 NE1 A:TRP162 4.4 26.3 1.0 C16 A:50Q1225 4.5 30.4 1.0 CH2 A:TRP162 4.7 25.4 1.0 CB A:LEU107 4.8 32.1 1.0 CD1 A:LEU107 4.8 36.5 1.0

Chlorine binding site 2 out of 2 in the Structure of HSP90 with An Inhibitor Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of HSP90 with An Inhibitor Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1225 b:45.1 occ:1.00 CL5 A:50Q1225 0.0 45.1 1.0 C13 A:50Q1225 1.8 34.5 1.0 C11 A:50Q1225 2.7 33.4 1.0 C15 A:50Q1225 2.8 31.6 1.0 CL6 A:50Q1225 3.0 40.7 1.0 CD2 A:TRP162 3.6 26.1 1.0 CE2 A:TRP162 3.7 27.0 1.0 CZ A:PHE138 3.8 30.4 1.0 CG2 A:VAL150 3.8 27.7 1.0 CE2 A:PHE138 3.9 31.8 1.0 CG A:TRP162 3.9 25.3 1.0 NE1 A:TRP162 4.0 26.3 1.0 CE3 A:TRP162 4.0 26.0 1.0 C10 A:50Q1225 4.0 30.4 1.0 C16 A:50Q1225 4.1 30.4 1.0 CD1 A:TRP162 4.1 24.7 1.0 CD2 A:LEU103 4.1 28.8 1.0 CZ2 A:TRP162 4.2 26.3 1.0 CB A:VAL150 4.2 26.4 1.0 CE1 A:PHE138 4.4 30.2 1.0 CG1 A:VAL150 4.4 30.3 1.0 CZ3 A:TRP162 4.4 26.1 1.0 CH2 A:TRP162 4.5 25.4 1.0 C09 A:50Q1225 4.5 30.6 1.0 CD2 A:PHE138 4.5 31.2 1.0 CB A:TRP162 4.6 24.7 1.0 CD1 A:LEU107 4.7 36.5 1.0 CD1 A:PHE138 5.0 27.5 1.0

M.G.Brasca, S.Mantegani, N.Amboldi, S.Bindi, D.Caronni, E.Casale, W.Ceccarelli, N.Colombo, A.De Ponti, D.Donati, A.Ermoli, G.Fachin, E.R.Felder, R.D.Ferguson, C.Fiorelli, M.Guanci, A.Isacchi, E.Pesenti, P.Polucci, L.Riceputi, F.Sola, C.Visco, F.Zuccotto, G.Fogliatto. Discovery of Nms-E973 As Novel, Selective and Potent Inhibitor of Heat Shock Protein 90 (HSP90). Bioorg.Med.Chem. V. 21 7047 2013.
ISSN: ISSN 0968-0896
PubMed: 24100158
DOI: 10.1016/J.BMC.2013.09.018