Chlorine in PDB 5mkr: HSP72-Nbd Bound to Compound Tci 8 - TYR15 in Up-Conformation

The structure of HSP72-Nbd Bound to Compound Tci 8 - TYR15 in Up-Conformation, PDB code: 5mkr was solved by J.Pettinger, I.M.Westwood, N.Cronin, Y.-V.Le Bihan, R.L.M.Van Montfort, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.98 / 1.87
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.677, 86.400, 100.232, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 22.2

The binding sites of Chlorine atom in the HSP72-Nbd Bound to Compound Tci 8 - TYR15 in Up-Conformation (pdb code 5mkr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the HSP72-Nbd Bound to Compound Tci 8 - TYR15 in Up-Conformation, PDB code: 5mkr:

Chlorine binding site 1 out of 1 in the HSP72-Nbd Bound to Compound Tci 8 - TYR15 in Up-Conformation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of HSP72-Nbd Bound to Compound Tci 8 - TYR15 in Up-Conformation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:23.5 occ:0.89 CL A:TI8401 0.0 23.5 0.9 C18 A:TI8401 1.7 16.4 0.9 C19 A:TI8401 2.7 13.0 0.9 C17 A:TI8401 2.7 14.8 0.9 NH2 A:ARG272 3.4 15.3 1.0 CZ A:ARG272 3.7 25.9 1.0 NH1 A:ARG272 3.8 13.5 1.0 C20 A:TI8401 4.0 10.8 0.9 C16 A:TI8401 4.0 12.5 0.9 O A:HOH947 4.0 30.5 1.0 NE A:ARG272 4.4 11.5 1.0 C15 A:TI8401 4.5 10.7 0.9 O A:HOH814 4.6 14.6 1.0

J.Pettinger, Y.V.Le Bihan, M.Widya, R.L.Van Montfort, K.Jones, M.D.Cheeseman. An Irreversible Inhibitor of HSP72 That Unexpectedly Targets Lysine-56. Angew. Chem. Int. Ed. Engl. V. 56 3536 2017.
ISSN: ESSN 1521-3773
PubMed: 28225177
DOI: 10.1002/ANIE.201611907