Chlorine in PDB 5aqg: Fragment-Based Screening of HSP70 Sheds Light on the Functional Role of Atp-Binding Site Residues

All present enzymatic activity of Fragment-Based Screening of HSP70 Sheds Light on the Functional Role of Atp-Binding Site Residues:
3.6.3.51;

The structure of Fragment-Based Screening of HSP70 Sheds Light on the Functional Role of Atp-Binding Site Residues, PDB code: 5aqg was solved by A.M.Jones, I.M.Westwood, J.D.Osborne, T.P.Matthews, M.D.Cheeseman, M.G.Rowlands, F.Jeganathan, R.Burke, D.Lee, N.Kadi, M.Liu, M.Richards, C.Mcandrew, N.Yahya, S.E.Dobson, K.Jones, P.Workman, I.Collins, R.L.M.Vanmontfort, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.40 / 2.24
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	232.864, 40.772, 205.792, 90.00, 122.48, 90.00
R / Rfree (%)	19.2 / 22.2

The binding sites of Chlorine atom in the Fragment-Based Screening of HSP70 Sheds Light on the Functional Role of Atp-Binding Site Residues (pdb code 5aqg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Fragment-Based Screening of HSP70 Sheds Light on the Functional Role of Atp-Binding Site Residues, PDB code: 5aqg:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Fragment-Based Screening of HSP70 Sheds Light on the Functional Role of Atp-Binding Site Residues


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fragment-Based Screening of HSP70 Sheds Light on the Functional Role of Atp-Binding Site Residues within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1385 b:78.2 occ:1.00 O A:ILE28 3.4 41.5 1.0 N A:ALA30 4.0 41.0 1.0 NH1 A:ARG36 4.1 83.0 1.0 CE1 A:TYR134 4.2 56.7 1.0 CA A:ILE29 4.3 38.6 1.0 C A:ILE28 4.5 41.0 1.0 CB A:ALA30 4.5 41.9 1.0 CD1 A:TYR134 4.5 55.4 1.0 C A:ILE29 4.6 43.6 1.0 CZ A:TYR134 4.7 63.5 1.0 N A:ILE29 4.9 37.8 1.0 CA A:ALA30 4.9 40.1 1.0 OH A:TYR134 5.0 66.0 1.0

Chlorine binding site 2 out of 2 in the Fragment-Based Screening of HSP70 Sheds Light on the Functional Role of Atp-Binding Site Residues


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Fragment-Based Screening of HSP70 Sheds Light on the Functional Role of Atp-Binding Site Residues within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1389 b:63.3 occ:1.00 N C:ALA30 3.2 29.4 1.0 CD1 C:TYR134 3.8 38.0 1.0 CB C:ALA30 3.8 31.1 1.0 CA C:ILE29 3.8 28.0 1.0 CE1 C:TYR134 3.9 39.4 1.0 O C:ILE28 3.9 32.9 1.0 C C:ILE29 4.0 33.1 1.0 CA C:ALA30 4.1 29.2 1.0 CG C:TYR134 4.4 34.7 1.0 CG2 C:ILE29 4.5 29.6 1.0 CZ C:TYR134 4.5 47.0 1.0 O C:ALA30 4.6 27.9 1.0 N C:ILE29 4.7 29.1 1.0 CB C:ILE29 4.7 29.1 1.0 C C:ILE28 4.7 32.1 1.0 C C:ALA30 4.9 32.4 1.0

A.M.Jones, I.M.Westwood, J.D.Osborne, T.P.Matthews, M.D.Cheeseman, M.G.Rowlands, F.Jeganathan, R.Burke, D.Lee, N.Kadi, M.Liu, M.Richards, C.Mcandrew, N.Yahya, S.E.Dobson, K.Jones, P.Workman, I.Collins, R.L.Van Montfort. A Fragment-Based Approach Applied to A Highly Flexible Target: Insights and Challenges Towards the Inhibition of HSP70 Isoforms. Sci Rep V. 6 34701 2016.
ISSN: ESSN 2045-2322
PubMed: 27708405
DOI: 10.1038/SREP34701