Chlorine in PDB 3fzl: 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: 3fzl 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)	24.92 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	40.601, 120.384, 53.128, 90.00, 106.57, 90.00
R / Rfree (%)	21 / 30.4

The binding sites of Chlorine atom in the Crystal Structures of HSC70/BAG1 in Complex with Small Molecule Inhibitors (pdb code 3fzl). 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: 3fzl:
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:Cl401 b:53.4 occ:1.00 CL20 A:3FD401 0.0 53.4 1.0 C16 A:3FD401 1.7 52.1 1.0 C15 A:3FD401 2.7 51.6 0.5 C17 A:3FD401 2.7 51.6 0.5 C15 A:3FD401 2.7 51.9 0.5 C17 A:3FD401 2.7 51.9 0.5 CL21 A:3FD401 3.1 50.8 0.5 CL21 A:3FD401 3.1 50.7 0.5 C14 A:3FD401 4.0 51.7 0.5 C18 A:3FD401 4.0 51.7 0.5 C14 A:3FD401 4.0 51.1 0.5 C18 A:3FD401 4.0 51.1 0.5 NH1 A:ARG272 4.0 36.5 1.0 CZ A:ARG272 4.1 37.7 1.0 NH2 A:ARG272 4.2 37.5 1.0 N38 A:3FD401 4.3 50.1 1.0 C37 A:3FD401 4.4 51.3 1.0 C13 A:3FD401 4.5 50.8 1.0 NE A:ARG272 4.5 37.3 1.0 C34 A:3FD401 4.9 50.5 1.0 C35 A:3FD401 4.9 49.8 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:50.8 occ:0.50 CL21 A:3FD401 0.0 50.8 0.5 C15 A:3FD401 1.7 51.6 0.5 C17 A:3FD401 1.7 51.6 0.5 C16 A:3FD401 2.7 52.1 1.0 C14 A:3FD401 2.7 51.7 0.5 C18 A:3FD401 2.7 51.7 0.5 CL20 A:3FD401 3.1 53.4 1.0 C35 A:3FD401 3.3 49.8 1.0 NE A:ARG272 3.6 37.3 1.0 C36 A:3FD401 3.8 50.3 1.0 OE1 A:GLU268 3.9 40.6 1.0 CZ A:ARG272 3.9 37.7 1.0 C15 A:3FD401 4.0 51.9 0.5 C17 A:3FD401 4.0 51.9 0.5 C13 A:3FD401 4.0 50.8 1.0 NH2 A:ARG272 4.1 37.5 1.0 C34 A:3FD401 4.2 50.5 1.0 CD A:ARG272 4.2 37.2 1.0 OE2 A:GLU268 4.2 41.7 1.0 CD A:GLU268 4.4 38.6 1.0 C37 A:3FD401 4.5 51.3 1.0 C14 A:3FD401 4.5 51.1 0.5 C18 A:3FD401 4.5 51.1 0.5 NH1 A:ARG272 4.8 36.5 1.0 C31 A:3FD401 5.0 50.3 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:50.7 occ:0.50 CL21 A:3FD401 0.0 50.7 0.5 C15 A:3FD401 1.7 51.9 0.5 C17 A:3FD401 1.7 51.9 0.5 C16 A:3FD401 2.7 52.1 1.0 C14 A:3FD401 2.7 51.1 0.5 C18 A:3FD401 2.7 51.1 0.5 CL20 A:3FD401 3.1 53.4 1.0 O A:HOH442 3.9 42.2 1.0 C15 A:3FD401 4.0 51.6 0.5 C17 A:3FD401 4.0 51.6 0.5 C13 A:3FD401 4.0 50.8 1.0 O A:HOH532 4.1 38.9 1.0 C14 A:3FD401 4.5 51.7 0.5 C18 A:3FD401 4.5 51.7 0.5

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