Atomistry » Chlorine » PDB 2bwv-2c5h » 2bz5
Atomistry »
  Chlorine »
    PDB 2bwv-2c5h »
      2bz5 »

Chlorine in PDB 2bz5: Structure-Based Discovery of A New Class of HSP90 Inhibitors

Protein crystallography data

The structure of Structure-Based Discovery of A New Class of HSP90 Inhibitors, PDB code: 2bz5 was solved by X.Barril, P.Brough, M.Drysdale, R.E.Hubbard, A.Massey, A.Surgenor, L.Wright, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.90
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 64.460, 88.562, 98.960, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 25.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure-Based Discovery of A New Class of HSP90 Inhibitors (pdb code 2bz5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure-Based Discovery of A New Class of HSP90 Inhibitors, PDB code: 2bz5:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 2bz5

Go back to Chlorine Binding Sites List in 2bz5
Chlorine binding site 1 out of 4 in the Structure-Based Discovery of A New Class of HSP90 Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure-Based Discovery of A New Class of HSP90 Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1226

b:32.8
occ:1.00
CL22 A:AB41226 0.0 32.8 1.0
C10 A:AB41226 1.7 29.2 1.0
C19 A:AB41226 2.7 27.6 1.0
C2 A:AB41226 2.8 26.1 1.0
OD1 A:ASP54 3.2 35.0 1.0
O9 A:AB41226 3.3 25.8 1.0
CG A:ASP54 3.3 30.4 1.0
S1 A:AB41226 3.3 23.2 1.0
N5 A:AB41226 3.4 24.2 1.0
CB A:ASP54 3.4 21.2 1.0
O A:HOH2076 3.7 23.5 1.0
C23 A:AB41226 4.0 30.5 1.0
OD2 A:ASP54 4.0 33.4 1.0
OD1 A:ASN51 4.0 23.6 1.0
C7 A:AB41226 4.1 25.0 1.0
C12 A:AB41226 4.1 22.7 1.0
O A:HOH2040 4.1 31.2 1.0
CA A:ASN51 4.2 18.5 1.0
C14 A:AB41226 4.2 22.2 1.0
CG A:ASN51 4.3 21.4 1.0
O A:ASN51 4.4 16.9 1.0
C20 A:AB41226 4.5 26.3 1.0
CB A:ASN51 4.6 19.1 1.0
O8 A:AB41226 4.7 23.5 1.0
C A:ASN51 4.8 18.2 1.0
CA A:ASP54 4.9 20.9 1.0
ND2 A:ASN51 4.9 20.5 1.0

Chlorine binding site 2 out of 4 in 2bz5

Go back to Chlorine Binding Sites List in 2bz5
Chlorine binding site 2 out of 4 in the Structure-Based Discovery of A New Class of HSP90 Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure-Based Discovery of A New Class of HSP90 Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1226

b:28.4
occ:1.00
CL24 A:AB41226 0.0 28.4 1.0
C20 A:AB41226 1.8 26.3 1.0
C23 A:AB41226 2.7 30.5 1.0
C7 A:AB41226 2.8 25.0 1.0
O A:ASN106 3.3 22.8 1.0
CB A:ASN106 3.5 22.1 1.0
O A:HOH2160 3.6 35.1 1.0
O A:HOH2162 3.6 24.2 1.0
O A:HOH2165 3.7 23.8 1.0
CG A:ASN106 3.8 24.6 1.0
O A:HOH2184 3.8 25.6 1.0
CA A:ASN106 3.8 22.4 1.0
O A:HOH2159 3.9 21.5 1.0
C A:ASN106 3.9 22.5 1.0
C29 A:AB41226 3.9 18.0 1.0
O A:HOH2183 3.9 22.5 1.0
C19 A:AB41226 4.0 27.6 1.0
C2 A:AB41226 4.1 26.1 1.0
OD1 A:ASN106 4.1 22.6 1.0
ND2 A:ASN106 4.3 24.0 1.0
C10 A:AB41226 4.5 29.2 1.0
C27 A:AB41226 4.7 17.9 1.0
C30 A:AB41226 4.9 19.5 1.0
O A:GLY135 4.9 20.1 1.0
O A:HOH2077 4.9 14.3 1.0

Chlorine binding site 3 out of 4 in 2bz5

Go back to Chlorine Binding Sites List in 2bz5
Chlorine binding site 3 out of 4 in the Structure-Based Discovery of A New Class of HSP90 Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure-Based Discovery of A New Class of HSP90 Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1226

b:61.6
occ:1.00
CL22 B:AB41226 0.0 61.6 1.0
C10 B:AB41226 1.7 60.2 1.0
C19 B:AB41226 2.6 62.4 1.0
C2 B:AB41226 2.8 57.4 1.0
OD2 B:ASP54 3.0 36.6 1.0
N5 B:AB41226 3.3 53.4 1.0
CB B:ASP54 3.4 25.2 1.0
S1 B:AB41226 3.4 53.4 1.0
O9 B:AB41226 3.5 51.9 1.0
CG B:ASP54 3.6 31.2 1.0
O B:HOH2065 3.7 30.4 1.0
C23 B:AB41226 3.9 63.8 1.0
OD1 B:ASN51 4.0 24.7 1.0
C12 B:AB41226 4.0 50.9 1.0
C7 B:AB41226 4.1 60.1 1.0
C14 B:AB41226 4.1 50.9 1.0
CA B:ASN51 4.3 21.8 1.0
O B:ASN51 4.4 20.1 1.0
C20 B:AB41226 4.5 63.3 1.0
CG B:ASN51 4.5 23.0 1.0
CB B:ASN51 4.8 22.4 1.0
CA B:ASP54 4.8 24.1 1.0
OD1 B:ASP54 4.9 35.2 1.0
O8 B:AB41226 4.9 50.9 1.0
C B:ASN51 4.9 21.3 1.0

Chlorine binding site 4 out of 4 in 2bz5

Go back to Chlorine Binding Sites List in 2bz5
Chlorine binding site 4 out of 4 in the Structure-Based Discovery of A New Class of HSP90 Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure-Based Discovery of A New Class of HSP90 Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1226

b:67.1
occ:1.00
CL24 B:AB41226 0.0 67.1 1.0
C20 B:AB41226 1.7 63.3 1.0
CG2 B:THR109 1.9 47.7 1.0
C23 B:AB41226 2.6 63.8 1.0
C7 B:AB41226 2.8 60.1 1.0
ND2 B:ASN106 3.2 41.1 1.0
CB B:THR109 3.3 48.2 1.0
O B:ASN106 3.4 40.0 1.0
C29 B:AB41226 3.7 45.0 1.0
OG1 B:THR109 3.7 48.4 1.0
O B:THR109 3.9 47.9 1.0
C19 B:AB41226 3.9 62.4 1.0
O B:HOH2140 3.9 24.4 1.0
CG B:ASN106 3.9 40.2 1.0
O B:GLY135 4.0 25.9 1.0
C2 B:AB41226 4.1 57.4 1.0
O B:HOH2138 4.1 34.8 1.0
C30 B:AB41226 4.3 48.3 1.0
C B:ASN106 4.4 42.1 1.0
CA B:THR109 4.5 47.4 1.0
OD1 B:ASN106 4.5 37.6 1.0
C10 B:AB41226 4.5 60.2 1.0
CB B:ASN106 4.6 42.0 1.0
C27 B:AB41226 4.6 44.7 1.0
C B:THR109 4.6 47.5 1.0
CA B:ASN106 4.8 41.6 1.0
N B:THR109 4.9 47.6 1.0

Reference:

X.Barril, P.Brough, M.Drysdale, R.E.Hubbard, A.Massey, A.Surgenor, L.Wright. Structure-Based Discovery of A New Class of HSP90 Inhibitors. Bioorg.Med.Chem.Lett. V. 15 5187 2005.
ISSN: ISSN 0960-894X
PubMed: 16202589
DOI: 10.1016/J.BMCL.2005.08.092
Page generated: Sat Dec 12 09:01:19 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy