Chlorine in PDB 3fzk: Crystal Structures of HSC70/BAG1 in Complex with Small Molecule Inhibitors

The structure of Crystal Structures of HSC70/BAG1 in Complex with Small Molecule Inhibitors, PDB code: 3fzk was solved by P.Dokurno, D.S.Williamson, J.B.Murray, A.E.Surgenor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.85 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	40.504, 119.896, 53.047, 90.00, 106.52, 90.00
R / Rfree (%)	21.5 / 29.4

The binding sites of Chlorine atom in the Crystal Structures of HSC70/BAG1 in Complex with Small Molecule Inhibitors (pdb code 3fzk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structures of HSC70/BAG1 in Complex with Small Molecule Inhibitors, PDB code: 3fzk:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structures of HSC70/BAG1 in Complex with Small Molecule Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structures of HSC70/BAG1 in Complex with Small Molecule Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl383 b:45.3 occ:0.75 OG1 A:THR37 3.5 23.1 1.0 CG2 A:THR37 4.1 23.4 1.0 OD1 A:ASP366 4.2 31.7 1.0 C16 A:3BK401 4.2 38.2 1.0 O26 A:3BK401 4.2 21.8 1.0 CB A:THR37 4.3 24.4 1.0 CG A:ASP366 4.3 31.0 1.0 C18 A:3BK401 4.3 39.7 1.0 C17 A:3BK401 4.4 39.4 1.0 O A:HOH484 4.6 30.1 1.0 CB A:ASP366 4.7 27.8 1.0 OD2 A:ASP366 4.8 29.6 1.0 O A:HOH417 4.9 24.5 1.0 CG A:TYR15 4.9 31.5 0.8 O A:HOH588 4.9 30.1 1.0 CD1 A:TYR15 5.0 35.6 0.8 CD2 A:TYR15 5.0 33.2 0.8 C22 A:3BK401 5.0 42.0 1.0 C19 A:3BK401 5.0 40.0 1.0

Chlorine binding site 2 out of 3 in the Crystal Structures of HSC70/BAG1 in Complex with Small Molecule Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structures of HSC70/BAG1 in Complex with Small Molecule Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:44.3 occ:1.00 CL28 A:3BK401 0.0 44.3 1.0 C19 A:3BK401 1.7 40.0 1.0 C20 A:3BK401 2.7 39.6 1.0 C18 A:3BK401 2.7 39.7 1.0 CL29 A:3BK401 3.0 43.5 1.0 O A:HOH442 3.1 32.1 1.0 NE A:ARG272 3.9 29.6 1.0 C17 A:3BK401 4.0 39.4 1.0 C21 A:3BK401 4.0 42.6 1.0 NH2 A:ARG272 4.0 24.4 1.0 CZ A:ARG272 4.1 26.3 1.0 OE1 A:GLU268 4.1 31.9 1.0 OE2 A:GLU268 4.1 29.6 1.0 CD A:GLU268 4.5 30.8 1.0 C22 A:3BK401 4.5 42.0 1.0 CD A:ARG272 4.7 26.5 1.0 NH1 A:ARG272 4.9 27.2 1.0

Chlorine binding site 3 out of 3 in the Crystal Structures of HSC70/BAG1 in Complex with Small Molecule Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structures of HSC70/BAG1 in Complex with Small Molecule Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:43.5 occ:1.00 CL29 A:3BK401 0.0 43.5 1.0 C20 A:3BK401 1.7 39.6 1.0 C19 A:3BK401 2.7 40.0 1.0 C21 A:3BK401 2.7 42.6 1.0 CL28 A:3BK401 3.0 44.3 1.0 NH1 A:ARG272 3.8 27.2 1.0 O A:HOH545 3.8 35.4 1.0 CZ A:ARG272 3.8 26.3 1.0 NH2 A:ARG272 3.9 24.4 1.0 C18 A:3BK401 4.0 39.7 1.0 C22 A:3BK401 4.0 42.0 1.0 NE A:ARG272 4.3 29.6 1.0 C17 A:3BK401 4.5 39.4 1.0 CD A:ARG272 4.9 26.5 1.0

D.S.Williamson, J.Borgognoni, A.Clay, Z.Daniels, P.Dokurno, M.J.Drysdale, N.Foloppe, G.L.Francis, C.J.Graham, R.Howes, A.T.Macias, J.B.Murray, R.Parsons, T.Shaw, A.E.Surgenor, L.Terry, Y.Wang, M.Wood, A.J.Massey. Novel Adenosine-Derived Inhibitors of 70 kDa Heat Shock Protein, Discovered Through Structure-Based Design J.Med.Chem. V. 52 1510 2009.
ISSN: ISSN 0022-2623
PubMed: 19256508
DOI: 10.1021/JM801627A