Chlorine in PDB 5jz9: Crystal Structure of Hsad Bound to 3,5-Dichloro-4- Hydroxybenzenesulphonic Acid

All present enzymatic activity of Crystal Structure of Hsad Bound to 3,5-Dichloro-4- Hydroxybenzenesulphonic Acid:
3.7.1.17; 3.7.1.8;

The structure of Crystal Structure of Hsad Bound to 3,5-Dichloro-4- Hydroxybenzenesulphonic Acid, PDB code: 5jz9 was solved by A.Ryan, E.Polycarpou, N.A.Lack, D.Evangelopoulos, C.Sieg, A.Halman, S.Bhakta, A.Sinclair, O.Eleftheriadou, T.D.Mchugh, S.Keany, E.Lowe, R.Ballet, A.Abihammad, A.Ciulli, E.Sim, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	75.29 / 2.68
Space group	I 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	81.730, 82.318, 193.584, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 24.1

The binding sites of Chlorine atom in the Crystal Structure of Hsad Bound to 3,5-Dichloro-4- Hydroxybenzenesulphonic Acid (pdb code 5jz9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Hsad Bound to 3,5-Dichloro-4- Hydroxybenzenesulphonic Acid, PDB code: 5jz9:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Hsad Bound to 3,5-Dichloro-4- Hydroxybenzenesulphonic Acid


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 Hsad Bound to 3,5-Dichloro-4- Hydroxybenzenesulphonic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:29.6 occ:0.56 CL7 A:6OR301 0.0 29.6 0.6 C06 A:6OR301 1.7 27.9 0.6 HE1 A:PHE173 2.5 36.3 1.0 C05 A:6OR301 2.7 28.9 0.6 C01 A:6OR301 2.7 27.9 0.6 HG13 A:VAL243 2.7 28.3 1.0 H011 A:6OR301 2.8 33.5 0.6 HG11 A:VAL243 2.9 28.3 1.0 O08 A:6OR301 2.9 29.6 0.6 HE1 A:MET177 3.1 37.2 1.0 HD22 A:LEU158 3.1 38.1 1.0 CG1 A:VAL243 3.3 23.6 1.0 HB2 A:LEU158 3.3 34.9 1.0 CE1 A:PHE173 3.3 30.2 1.0 H081 A:6OR301 3.3 35.5 0.6 HA A:VAL155 3.4 30.9 1.0 HG22 A:VAL243 3.5 29.6 1.0 O A:GLY154 3.5 29.2 1.0 HZ A:PHE173 3.6 33.1 1.0 HG21 A:VAL243 3.6 29.6 1.0 C A:GLY154 3.7 27.1 1.0 CZ A:PHE173 3.9 27.6 1.0 CG2 A:VAL243 3.9 24.7 1.0 CE A:MET177 3.9 31.0 1.0 HG12 A:VAL243 4.0 28.3 1.0 C04 A:6OR301 4.0 29.5 0.6 CD2 A:LEU158 4.0 31.8 1.0 C02 A:6OR301 4.0 28.8 0.6 HA3 A:GLY154 4.0 31.8 1.0 HB3 A:LEU158 4.0 34.9 1.0 HG22 A:VAL155 4.0 29.1 1.0 CB A:LEU158 4.1 29.1 1.0 N A:VAL155 4.1 25.6 1.0 HE3 A:MET177 4.1 37.2 1.0 HD23 A:LEU158 4.1 38.1 1.0 CA A:VAL155 4.2 25.7 1.0 CB A:VAL243 4.2 25.2 1.0 HD13 A:LEU158 4.4 39.1 1.0 CA A:GLY154 4.4 26.5 1.0 CD1 A:PHE173 4.4 32.6 1.0 HG23 A:VAL155 4.5 29.1 1.0 HD1 A:PHE173 4.5 39.1 1.0 C03 A:6OR301 4.5 29.2 0.6 CG A:LEU158 4.6 29.9 1.0 H A:VAL155 4.6 30.7 1.0 HA2 A:GLY154 4.6 31.8 1.0 SD A:MET177 4.7 29.9 1.0 CG2 A:VAL155 4.7 24.2 1.0 HE2 A:MET177 4.7 37.2 1.0 HD21 A:LEU158 4.7 38.1 1.0 H A:LEU158 4.8 38.0 1.0 HG23 A:VAL243 4.9 29.6 1.0 HA A:VAL243 4.9 30.7 1.0 HB A:VAL243 4.9 30.3 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Hsad Bound to 3,5-Dichloro-4- Hydroxybenzenesulphonic Acid


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 Hsad Bound to 3,5-Dichloro-4- Hydroxybenzenesulphonic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:33.3 occ:0.56 CL9 A:6OR301 0.0 33.3 0.6 C04 A:6OR301 1.7 29.5 0.6 C05 A:6OR301 2.7 28.9 0.6 C03 A:6OR301 2.7 29.2 0.6 HB2 A:LEU115 2.7 35.4 1.0 H031 A:6OR301 2.8 35.0 0.6 O08 A:6OR301 3.0 29.6 0.6 H081 A:6OR301 3.0 35.5 0.6 HA3 A:GLY45 3.3 37.2 1.0 HD13 A:LEU115 3.4 31.8 1.0 CB A:LEU115 3.7 29.5 1.0 HD22 A:LEU115 3.9 34.8 1.0 H A:LEU115 3.9 32.9 1.0 C06 A:6OR301 4.0 27.9 0.6 C02 A:6OR301 4.0 28.8 0.6 HG A:SER114 4.0 36.1 1.0 H A:GLY45 4.1 38.9 1.0 CA A:GLY45 4.1 31.0 1.0 OG A:SER114 4.1 30.1 1.0 HB3 A:LEU115 4.1 35.4 1.0 O A:HOH408 4.2 26.5 1.0 CD1 A:LEU115 4.2 26.5 1.0 HA A:LEU115 4.3 33.4 1.0 N A:LEU115 4.4 27.4 1.0 CG A:LEU115 4.4 29.6 1.0 CA A:LEU115 4.4 27.8 1.0 C A:GLY45 4.5 31.8 1.0 HD12 A:LEU115 4.5 31.8 1.0 C01 A:6OR301 4.5 27.9 0.6 O A:GLY45 4.5 33.6 1.0 N A:GLY45 4.5 32.5 1.0 CD2 A:LEU115 4.6 29.0 1.0 HD22 A:LEU158 4.6 38.1 1.0 HD21 A:LEU158 4.7 38.1 1.0 HA2 A:GLY45 4.8 37.2 1.0 HD11 A:LEU115 5.0 31.8 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Hsad Bound to 3,5-Dichloro-4- Hydroxybenzenesulphonic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Hsad Bound to 3,5-Dichloro-4- Hydroxybenzenesulphonic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:50.9 occ:0.84 CL7 B:6OR301 0.0 50.9 0.8 C06 B:6OR301 1.7 44.2 0.8 C05 B:6OR301 2.7 45.6 0.8 C01 B:6OR301 2.7 43.3 0.8 HB2 B:LEU115 2.7 44.4 1.0 H011 B:6OR301 2.8 52.0 0.8 O08 B:6OR301 2.9 48.5 0.8 H081 B:6OR301 3.0 58.2 0.8 HD13 B:LEU115 3.3 40.5 1.0 HA3 B:GLY45 3.4 52.1 1.0 CB B:LEU115 3.7 37.0 1.0 H B:LEU115 3.8 41.5 1.0 OG B:SER114 3.9 40.1 1.0 C04 B:6OR301 4.0 46.0 0.8 C02 B:6OR301 4.0 46.8 0.8 HA B:LEU115 4.1 39.4 1.0 CD1 B:LEU115 4.1 33.7 1.0 H B:GLY45 4.1 52.8 1.0 HD22 B:LEU115 4.1 44.6 1.0 N B:LEU115 4.2 34.5 1.0 HB3 B:LEU115 4.2 44.4 1.0 CA B:LEU115 4.2 32.9 1.0 CA B:GLY45 4.2 43.4 1.0 HD12 B:LEU115 4.3 40.5 1.0 HG B:SER114 4.3 48.2 1.0 CG B:LEU115 4.4 37.2 1.0 C03 B:6OR301 4.5 46.5 0.8 C B:GLY45 4.6 42.1 1.0 N B:GLY45 4.6 44.0 1.0 HD22 B:LEU158 4.7 50.0 1.0 O B:GLY45 4.7 41.2 1.0 CD2 B:LEU115 4.8 37.1 1.0 HB3 B:SER114 4.9 43.6 1.0 HD11 B:LEU115 4.9 40.5 1.0 CB B:SER114 5.0 36.3 1.0 HA2 B:GLY45 5.0 52.1 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Hsad Bound to 3,5-Dichloro-4- Hydroxybenzenesulphonic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Hsad Bound to 3,5-Dichloro-4- Hydroxybenzenesulphonic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:51.0 occ:0.84 CL9 B:6OR301 0.0 51.0 0.8 C04 B:6OR301 1.7 46.0 0.8 HE1 B:PHE173 2.4 46.5 1.0 C05 B:6OR301 2.7 45.6 0.8 C03 B:6OR301 2.7 46.5 0.8 HG13 B:VAL243 2.8 37.1 1.0 H031 B:6OR301 2.8 55.9 0.8 O08 B:6OR301 2.9 48.5 0.8 HG11 B:VAL243 3.0 37.1 1.0 HB2 B:LEU158 3.1 41.7 1.0 HE1 B:MET177 3.2 49.9 1.0 H081 B:6OR301 3.3 58.2 0.8 CE1 B:PHE173 3.3 38.8 1.0 CG1 B:VAL243 3.4 31.0 1.0 HA B:VAL155 3.4 31.7 1.0 HG22 B:VAL243 3.5 37.2 1.0 HD13 B:LEU158 3.6 46.3 1.0 O B:GLY154 3.6 29.3 1.0 HD22 B:LEU158 3.6 50.0 1.0 HG21 B:VAL243 3.7 37.2 1.0 HZ B:PHE173 3.7 48.6 1.0 C B:GLY154 3.9 27.2 1.0 CG2 B:VAL243 3.9 31.0 1.0 CB B:LEU158 4.0 34.7 1.0 C06 B:6OR301 4.0 44.2 0.8 CZ B:PHE173 4.0 40.5 1.0 CE B:MET177 4.0 41.6 1.0 C02 B:6OR301 4.0 46.8 0.8 HG22 B:VAL155 4.0 30.6 1.0 HE3 B:MET177 4.1 49.9 1.0 HG12 B:VAL243 4.1 37.1 1.0 HB3 B:LEU158 4.2 41.7 1.0 N B:VAL155 4.2 26.8 1.0 CA B:VAL155 4.2 26.4 1.0 CB B:VAL243 4.3 27.7 1.0 HA3 B:GLY154 4.3 31.7 1.0 CD1 B:PHE173 4.4 36.1 1.0 CD1 B:LEU158 4.4 38.6 1.0 HD1 B:PHE173 4.4 43.3 1.0 CD2 B:LEU158 4.4 41.6 1.0 CG B:LEU158 4.4 38.7 1.0 C01 B:6OR301 4.5 43.3 0.8 HG23 B:VAL155 4.6 30.6 1.0 CA B:GLY154 4.7 26.4 1.0 H B:LEU158 4.7 39.6 1.0 CG2 B:VAL155 4.7 25.5 1.0 HE2 B:MET177 4.7 49.9 1.0 H B:VAL155 4.7 32.2 1.0 SD B:MET177 4.7 41.2 1.0 HG23 B:VAL243 4.9 37.2 1.0 HD12 B:LEU158 4.9 46.3 1.0 HA B:VAL243 4.9 30.0 1.0 HA2 B:GLY154 4.9 31.7 1.0 HD23 B:LEU158 4.9 50.0 1.0 HB B:VAL243 4.9 33.2 1.0

A.Ryan, E.Polycarpou, N.A.Lack, D.Evangelopoulos, C.Sieg, A.Halman, S.Bhakta, O.Eleftheriadou, T.D.Mchugh, S.Keany, E.D.Lowe, R.Ballet, A.Abuhammad, W.R.Jacobs, A.Ciulli, E.Sim. Investigation of the Mycobacterial Enzyme Hsad As A Potential Novel Target For Anti-Tubercular Agents Using A Fragment-Based Drug Design Approach. Br. J. Pharmacol. V. 174 2209 2017.
ISSN: ISSN 1476-5381
PubMed: 28380256
DOI: 10.1111/BPH.13810