Chlorine in PDB 2xx2: Macrolactone Inhibitor Bound to HSP90 N-Term

The structure of Macrolactone Inhibitor Bound to HSP90 N-Term, PDB code: 2xx2 was solved by C.J.Moody, C.Prodromou, L.H.Pearl, S.M.Roe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.734 / 1.85
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	104.500, 104.500, 109.570, 90.00, 90.00, 90.00
R / Rfree (%)	20.57 / 22.94

The binding sites of Chlorine atom in the Macrolactone Inhibitor Bound to HSP90 N-Term (pdb code 2xx2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Macrolactone Inhibitor Bound to HSP90 N-Term, PDB code: 2xx2:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Macrolactone Inhibitor Bound to HSP90 N-Term


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Macrolactone Inhibitor Bound to HSP90 N-Term within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1215 b:24.8 occ:1.00 CL1 A:13C1215 0.0 24.8 1.0 C6 A:13C1215 1.8 21.0 1.0 HD1 A:PHE124 2.4 21.6 1.0 HD21 A:ASN37 2.6 30.0 1.0 C5 A:13C1215 2.7 20.8 1.0 C7 A:13C1215 2.7 19.4 1.0 O4 A:13C1215 2.9 23.5 1.0 C8 A:13C1215 3.0 23.0 1.0 CD1 A:PHE124 3.1 21.6 1.0 C9 A:13C1215 3.3 30.2 1.0 HB2 A:PHE124 3.3 21.3 1.0 O5 A:13C1215 3.3 29.9 1.0 HD13 A:LEU173 3.5 20.3 1.0 ND2 A:ASN37 3.5 30.0 1.0 HD23 A:LEU173 3.5 25.8 1.0 HD22 A:LEU93 3.5 26.8 1.0 HB3 A:ASN37 3.7 22.8 1.0 HE1 A:PHE124 3.8 24.9 1.0 CE1 A:PHE124 3.8 24.9 1.0 CG A:PHE124 3.9 21.1 1.0 HD22 A:ASN37 3.9 30.0 1.0 C2 A:13C1215 4.0 21.3 1.0 C4 A:13C1215 4.0 21.6 1.0 CB A:PHE124 4.1 21.3 1.0 HA A:PHE124 4.3 23.8 1.0 C10 A:13C1215 4.3 30.6 1.0 CG A:ASN37 4.3 29.1 1.0 CB A:ASN37 4.4 22.8 1.0 HB2 A:ASN37 4.4 22.8 1.0 HD23 A:LEU93 4.4 26.8 1.0 CD1 A:LEU173 4.4 20.3 1.0 CD2 A:LEU173 4.4 25.8 1.0 CD2 A:LEU93 4.4 26.8 1.0 HD12 A:LEU173 4.5 20.3 1.0 C3 A:13C1215 4.5 19.5 1.0 HD21 A:LEU173 4.5 25.8 1.0 HD21 A:LEU34 4.6 24.8 1.0 HD12 A:LEU93 4.7 24.6 1.0 CA A:PHE124 4.8 23.8 1.0 HE2 A:MET84 4.8 24.6 1.0 HG23 A:THR171 4.8 19.5 1.0 HB3 A:PHE124 4.9 21.3 1.0 HD21 A:LEU93 5.0 26.8 1.0 CZ A:PHE124 5.0 22.2 1.0

Chlorine binding site 2 out of 4 in the Macrolactone Inhibitor Bound to HSP90 N-Term


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Macrolactone Inhibitor Bound to HSP90 N-Term within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1215 b:25.2 occ:1.00 CL1 B:13C1215 0.0 25.2 1.0 C6 B:13C1215 1.7 19.2 1.0 HD21 B:ASN37 2.6 24.8 1.0 HD1 B:PHE124 2.6 22.7 1.0 C7 B:13C1215 2.7 18.4 1.0 C5 B:13C1215 2.7 20.5 1.0 HB2 B:PHE124 2.9 19.4 1.0 O4 B:13C1215 3.0 22.6 1.0 C8 B:13C1215 3.0 23.7 1.0 CD1 B:PHE124 3.1 22.7 1.0 C9 B:13C1215 3.2 31.3 1.0 ND2 B:ASN37 3.4 24.8 1.0 O5 B:13C1215 3.4 32.9 1.0 HD22 B:LEU93 3.5 25.1 1.0 HD12 B:LEU173 3.6 16.6 1.0 CG B:PHE124 3.7 21.8 1.0 HD23 B:LEU173 3.7 18.8 1.0 HD22 B:ASN37 3.7 24.8 1.0 CB B:PHE124 3.8 19.4 1.0 HB3 B:ASN37 3.8 19.3 1.0 CE1 B:PHE124 3.9 22.7 1.0 C2 B:13C1215 4.0 21.2 1.0 C4 B:13C1215 4.0 19.1 1.0 C10 B:13C1215 4.1 29.1 1.0 HE1 B:PHE124 4.1 22.7 1.0 HD23 B:LEU93 4.2 25.1 1.0 CG B:ASN37 4.3 25.4 1.0 CD2 B:LEU93 4.3 25.1 1.0 HA B:PHE124 4.3 18.3 1.0 CB B:ASN37 4.4 19.3 1.0 HB2 B:ASN37 4.5 19.3 1.0 HB3 B:PHE124 4.5 19.4 1.0 C3 B:13C1215 4.5 18.6 1.0 CD1 B:LEU173 4.6 16.6 1.0 CA B:PHE124 4.7 18.3 1.0 CD2 B:LEU173 4.7 18.8 1.0 HE2 B:MET84 4.7 20.0 1.0 HD21 B:LEU93 4.7 25.1 1.0 CD2 B:PHE124 4.8 24.9 1.0 O B:HOH2128 4.8 23.9 1.0 HD11 B:LEU173 4.8 16.6 1.0 HD21 B:LEU34 4.8 21.3 1.0 HD21 B:LEU173 4.9 18.8 1.0 HE3 B:MET84 4.9 20.0 1.0 CZ B:PHE124 4.9 21.8 1.0 HG22 B:THR171 5.0 17.8 1.0

Chlorine binding site 3 out of 4 in the Macrolactone Inhibitor Bound to HSP90 N-Term


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Macrolactone Inhibitor Bound to HSP90 N-Term within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1215 b:24.9 occ:1.00 CL1 C:13C1215 0.0 24.9 1.0 C6 C:13C1215 1.8 20.2 1.0 HD1 C:PHE124 2.6 21.3 1.0 HD21 C:ASN37 2.6 24.0 1.0 C5 C:13C1215 2.7 20.0 1.0 C7 C:13C1215 2.7 20.3 1.0 O4 C:13C1215 3.0 21.9 1.0 HB2 C:PHE124 3.0 21.3 1.0 C8 C:13C1215 3.1 21.7 1.0 CD1 C:PHE124 3.1 21.3 1.0 C9 C:13C1215 3.2 30.1 1.0 O5 C:13C1215 3.4 32.2 1.0 HD22 C:LEU93 3.4 24.3 1.0 ND2 C:ASN37 3.4 24.0 1.0 HD13 C:LEU173 3.6 16.4 1.0 CG C:PHE124 3.7 20.7 1.0 HD23 C:LEU173 3.7 19.6 1.0 HB3 C:ASN37 3.8 21.2 1.0 CB C:PHE124 3.8 21.3 1.0 HD22 C:ASN37 3.8 24.0 1.0 CE1 C:PHE124 3.9 22.3 1.0 C2 C:13C1215 4.0 19.9 1.0 C4 C:13C1215 4.0 18.1 1.0 HE1 C:PHE124 4.0 22.3 1.0 C10 C:13C1215 4.1 29.3 1.0 CD2 C:LEU93 4.3 24.3 1.0 HD23 C:LEU93 4.3 24.3 1.0 CG C:ASN37 4.3 25.0 1.0 HA C:PHE124 4.4 18.1 1.0 CB C:ASN37 4.4 21.2 1.0 HB2 C:ASN37 4.4 21.2 1.0 C3 C:13C1215 4.5 18.3 1.0 HB3 C:PHE124 4.6 21.3 1.0 HE2 C:MET84 4.6 21.9 1.0 CD1 C:LEU173 4.6 16.4 1.0 HD21 C:LEU93 4.7 24.3 1.0 CD2 C:LEU173 4.7 19.6 1.0 CA C:PHE124 4.7 18.1 1.0 HD12 C:LEU173 4.8 16.4 1.0 CD2 C:PHE124 4.8 24.7 1.0 HD23 C:LEU34 4.8 23.0 1.0 O C:HOH2120 4.8 22.9 1.0 HD21 C:LEU173 4.8 19.6 1.0 CZ C:PHE124 4.9 23.4 1.0 HE3 C:MET84 4.9 21.9 1.0 HD12 C:LEU93 5.0 22.7 1.0 HG23 C:THR171 5.0 16.0 1.0

Chlorine binding site 4 out of 4 in the Macrolactone Inhibitor Bound to HSP90 N-Term


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Macrolactone Inhibitor Bound to HSP90 N-Term within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1215 b:25.6 occ:1.00 CL1 D:13C1215 0.0 25.6 1.0 C6 D:13C1215 1.8 21.2 1.0 HD1 D:PHE124 2.4 23.4 1.0 HD21 D:ASN37 2.6 31.1 1.0 C5 D:13C1215 2.7 22.2 1.0 C7 D:13C1215 2.7 19.6 1.0 O4 D:13C1215 2.9 22.9 1.0 C8 D:13C1215 3.1 24.5 1.0 CD1 D:PHE124 3.1 23.4 1.0 HB2 D:PHE124 3.2 21.7 1.0 C9 D:13C1215 3.3 27.5 1.0 O5 D:13C1215 3.4 27.7 1.0 ND2 D:ASN37 3.4 31.1 1.0 HD13 D:LEU173 3.5 23.1 1.0 HD22 D:LEU173 3.5 26.0 1.0 HD23 D:LEU93 3.6 26.0 1.0 HB3 D:ASN37 3.7 23.0 1.0 CE1 D:PHE124 3.8 24.4 1.0 HE1 D:PHE124 3.8 24.4 1.0 HD22 D:ASN37 3.8 31.1 1.0 CG D:PHE124 3.9 22.3 1.0 CB D:PHE124 4.0 21.7 1.0 C2 D:13C1215 4.0 23.3 1.0 C4 D:13C1215 4.0 21.2 1.0 C10 D:13C1215 4.3 31.2 1.0 CG D:ASN37 4.3 29.6 1.0 HA D:PHE124 4.3 23.2 1.0 CB D:ASN37 4.4 23.0 1.0 HB2 D:ASN37 4.4 23.0 1.0 CD1 D:LEU173 4.4 23.1 1.0 HD21 D:LEU93 4.4 26.0 1.0 CD2 D:LEU173 4.5 26.0 1.0 CD2 D:LEU93 4.5 26.0 1.0 HD12 D:LEU173 4.5 23.1 1.0 HD23 D:LEU173 4.5 26.0 1.0 HD21 D:LEU34 4.5 25.4 1.0 C3 D:13C1215 4.5 18.9 1.0 HD13 D:LEU93 4.8 27.3 1.0 CA D:PHE124 4.8 23.2 1.0 HG23 D:THR171 4.8 19.9 1.0 HB3 D:PHE124 4.8 21.7 1.0 HE2 D:MET84 4.9 24.8 1.0 CZ D:PHE124 5.0 23.7 1.0 CD2 D:PHE124 5.0 22.3 1.0 HD22 D:LEU93 5.0 26.0 1.0

J.E.Day, S.Y.Sharp, M.G.Rowlands, W.Aherne, A.Hayes, F.I.Raynaud, W.Lewis, S.M.Roe, C.Prodromou, L.H.Pearl, P.Workman, C.J.Moody. Targeting the HSP90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies. Acs Chem.Biol. V. 6 1339 2011.
ISSN: ISSN 1554-8929
PubMed: 21932796
DOI: 10.1021/CB200196E