Chlorine in PDB 5aqj: 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: 5aqj 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)	38.99 / 1.96
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	233.982, 40.937, 206.081, 90.00, 123.32, 90.00
R / Rfree (%)	19 / 22.1

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 5aqj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 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: 5aqj:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 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:Cl1382 b:69.6 occ:1.00 N A:ALA30 3.4 54.1 1.0 O A:ILE28 3.6 58.0 1.0 CE1 A:TYR134 3.9 71.9 1.0 CA A:ILE29 3.9 53.4 1.0 CD1 A:TYR134 3.9 69.2 1.0 CB A:ALA30 4.0 56.5 1.0 C A:ILE29 4.2 55.7 1.0 CA A:ALA30 4.3 53.9 1.0 O A:HOH2017 4.3 59.1 1.0 CZ A:TYR134 4.5 81.1 1.0 C A:ILE28 4.5 57.5 1.0 CG A:TYR134 4.5 66.1 1.0 CG2 A:ILE29 4.6 55.8 1.0 N A:ILE29 4.7 53.4 1.0 CB A:ILE29 4.8 56.7 1.0

Chlorine binding site 2 out of 3 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:Cl1382 b:58.1 occ:1.00 N C:ALA30 3.5 29.9 1.0 O C:ILE28 3.7 36.2 1.0 CE1 C:TYR134 3.9 42.3 1.0 CD1 C:TYR134 3.9 39.2 1.0 CA C:ILE29 4.0 32.1 1.0 CB C:ALA30 4.0 29.4 1.0 C C:ILE29 4.3 33.8 1.0 CA C:ALA30 4.4 28.8 1.0 CZ C:TYR134 4.5 44.7 1.0 CG C:TYR134 4.6 36.4 1.0 C C:ILE28 4.6 37.6 1.0 CG2 C:ILE29 4.6 33.8 1.0 N C:ILE29 4.8 32.7 1.0 CB C:ILE29 4.8 34.1 1.0

Chlorine binding site 3 out of 3 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 3 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 E:Cl1382 b:59.8 occ:1.00 N E:ALA30 3.5 50.5 1.0 CE1 E:TYR134 3.6 57.2 1.0 O E:ILE28 3.7 52.7 1.0 CD1 E:TYR134 3.7 56.8 1.0 CA E:ILE29 3.9 47.0 1.0 CB E:ALA30 4.1 52.4 1.0 CZ E:TYR134 4.2 66.0 1.0 C E:ILE29 4.3 53.6 1.0 CG E:TYR134 4.4 55.8 1.0 CA E:ALA30 4.4 50.3 1.0 CG2 E:ILE29 4.5 46.6 1.0 C E:ILE28 4.6 52.6 1.0 CB E:ILE29 4.7 48.1 1.0 N E:ILE29 4.7 48.0 1.0 OH E:TYR134 4.8 70.2 1.0 CE2 E:TYR134 4.8 59.0 1.0 CD2 E:TYR134 4.9 57.7 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