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

Protein crystallography data

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

Chlorine Binding Sites:

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 2xx2

Go back to Chlorine Binding Sites List in 2xx2
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 2xx2

Go back to Chlorine Binding Sites List in 2xx2
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 2xx2

Go back to Chlorine Binding Sites List in 2xx2
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 2xx2

Go back to Chlorine Binding Sites List in 2xx2
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

Reference:

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
Page generated: Sat Dec 12 09:27:09 2020

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