Chlorine in PDB 4io8: Crystal Structure of Human HSP70 Complexed with 4-{(2R,3S,4R)-5-[(R)- 6-Amino-8-(3,4-Dichloro-Benzylamino)-Purin-9-Yl]-3,4-Dihydroxy- Tetrahydro-Furan-2-Ylmethoxymethyl}-Benzonitrile

The structure of Crystal Structure of Human HSP70 Complexed with 4-{(2R,3S,4R)-5-[(R)- 6-Amino-8-(3,4-Dichloro-Benzylamino)-Purin-9-Yl]-3,4-Dihydroxy- Tetrahydro-Furan-2-Ylmethoxymethyl}-Benzonitrile, PDB code: 4io8 was solved by D.Musil, S.Scholz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.62 / 2.58
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.680, 53.973, 70.796, 90.00, 101.07, 90.00
R / Rfree (%)	16.9 / 22.2

The binding sites of Chlorine atom in the Crystal Structure of Human HSP70 Complexed with 4-{(2R,3S,4R)-5-[(R)- 6-Amino-8-(3,4-Dichloro-Benzylamino)-Purin-9-Yl]-3,4-Dihydroxy- Tetrahydro-Furan-2-Ylmethoxymethyl}-Benzonitrile (pdb code 4io8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human HSP70 Complexed with 4-{(2R,3S,4R)-5-[(R)- 6-Amino-8-(3,4-Dichloro-Benzylamino)-Purin-9-Yl]-3,4-Dihydroxy- Tetrahydro-Furan-2-Ylmethoxymethyl}-Benzonitrile, PDB code: 4io8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human HSP70 Complexed with 4-{(2R,3S,4R)-5-[(R)- 6-Amino-8-(3,4-Dichloro-Benzylamino)-Purin-9-Yl]-3,4-Dihydroxy- Tetrahydro-Furan-2-Ylmethoxymethyl}-Benzonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human HSP70 Complexed with 4-{(2R,3S,4R)-5-[(R)- 6-Amino-8-(3,4-Dichloro-Benzylamino)-Purin-9-Yl]-3,4-Dihydroxy- Tetrahydro-Furan-2-Ylmethoxymethyl}-Benzonitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:44.6 occ:1.00 CL20 A:3FD401 0.0 44.6 1.0 C16 A:3FD401 1.7 40.8 1.0 C15 A:3FD401 2.7 39.9 1.0 C17 A:3FD401 2.7 36.0 1.0 CL21 A:3FD401 3.1 49.6 1.0 N38 A:3FD401 3.4 24.5 1.0 C37 A:3FD401 3.7 25.4 1.0 NH1 A:ARG272 3.9 34.1 1.0 NH2 A:ARG272 4.0 20.8 1.0 C14 A:3FD401 4.0 34.3 1.0 C18 A:3FD401 4.0 31.9 1.0 CZ A:ARG272 4.1 39.9 1.0 C34 A:3FD401 4.5 20.9 1.0 C13 A:3FD401 4.5 31.0 1.0 C35 A:3FD401 4.9 17.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human HSP70 Complexed with 4-{(2R,3S,4R)-5-[(R)- 6-Amino-8-(3,4-Dichloro-Benzylamino)-Purin-9-Yl]-3,4-Dihydroxy- Tetrahydro-Furan-2-Ylmethoxymethyl}-Benzonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human HSP70 Complexed with 4-{(2R,3S,4R)-5-[(R)- 6-Amino-8-(3,4-Dichloro-Benzylamino)-Purin-9-Yl]-3,4-Dihydroxy- Tetrahydro-Furan-2-Ylmethoxymethyl}-Benzonitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:49.6 occ:1.00 CL21 A:3FD401 0.0 49.6 1.0 C15 A:3FD401 1.7 39.9 1.0 C14 A:3FD401 2.6 34.3 1.0 C16 A:3FD401 2.7 40.8 1.0 CL20 A:3FD401 3.1 44.6 1.0 C35 A:3FD401 3.5 17.1 1.0 CZ A:ARG272 3.8 39.9 1.0 NE A:ARG272 3.8 33.7 1.0 OE2 A:GLU268 3.8 74.0 1.0 C13 A:3FD401 3.9 31.0 1.0 C17 A:3FD401 4.0 36.0 1.0 C34 A:3FD401 4.1 20.9 1.0 NH2 A:ARG272 4.1 20.8 1.0 C36 A:3FD401 4.1 19.1 1.0 C37 A:3FD401 4.2 25.4 1.0 NH1 A:ARG272 4.2 34.1 1.0 CD A:ARG272 4.3 27.3 1.0 OE1 A:GLU268 4.4 54.5 1.0 C18 A:3FD401 4.5 31.9 1.0 CD A:GLU268 4.5 70.3 1.0 N38 A:3FD401 4.7 24.5 1.0

R.Schlecht, S.R.Scholz, H.Dahmen, A.Wegener, C.Sirrenberg, D.Musil, J.Bomke, H.M.Eggenweiler, M.P.Mayer, B.Bukau. Functional Analysis of HSP70 Inhibitors. Plos One V. 8 78443 2013.
ISSN: ESSN 1932-6203
PubMed: 24265689
DOI: 10.1371/JOURNAL.PONE.0078443