Chlorine in PDB 5jzb: Crystal Structure of Hsad Bound to 3,5-Dichlorobenzene Sulphonamide

All present enzymatic activity of Crystal Structure of Hsad Bound to 3,5-Dichlorobenzene Sulphonamide:
3.7.1.17; 3.7.1.8;

The structure of Crystal Structure of Hsad Bound to 3,5-Dichlorobenzene Sulphonamide, PDB code: 5jzb 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)	50.90 / 2.10
Space group	I 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	82.030, 82.330, 194.250, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 23.5

The binding sites of Chlorine atom in the Crystal Structure of Hsad Bound to 3,5-Dichlorobenzene Sulphonamide (pdb code 5jzb). 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-Dichlorobenzene Sulphonamide, PDB code: 5jzb:
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-Dichlorobenzene Sulphonamide


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-Dichlorobenzene Sulphonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:51.1 occ:1.00 CL7 A:6OT301 0.0 51.1 1.0 C01 A:6OT301 1.7 39.3 1.0 C02 A:6OT301 2.7 39.2 1.0 C06 A:6OT301 2.7 38.1 1.0 H021 A:6OT301 2.8 47.0 1.0 H061 A:6OT301 2.9 45.7 1.0 HD21 A:LEU158 3.2 47.7 1.0 HD13 A:LEU115 3.4 34.2 1.0 HD22 A:LEU115 3.6 39.0 1.0 HD23 A:LEU158 3.8 47.7 1.0 HE3 A:MET208 3.9 65.6 1.0 CD2 A:LEU158 3.9 39.8 1.0 HH A:TYR76 3.9 45.1 1.0 C05 A:6OT301 4.0 39.0 1.0 C03 A:6OT301 4.0 37.2 1.0 HG2 A:MET208 4.0 41.8 1.0 HD22 A:LEU158 4.1 47.7 1.0 OH A:TYR76 4.2 37.6 1.0 HA3 A:GLY45 4.2 46.4 1.0 HB2 A:LEU115 4.3 35.0 1.0 HZ A:PHE212 4.3 65.1 1.0 CD1 A:LEU115 4.3 28.5 1.0 H A:GLY46 4.4 49.2 1.0 CD2 A:LEU115 4.5 32.5 1.0 C04 A:6OT301 4.5 36.3 1.0 HD11 A:LEU115 4.6 34.2 1.0 CE A:MET208 4.7 54.7 1.0 SD A:MET208 4.7 48.9 1.0 HD21 A:LEU115 4.7 39.0 1.0 CG A:MET208 4.8 34.8 1.0 CG A:LEU115 4.9 30.7 1.0 HD12 A:LEU115 5.0 34.2 1.0 HE1 A:MET208 5.0 65.6 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Hsad Bound to 3,5-Dichlorobenzene Sulphonamide


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-Dichlorobenzene Sulphonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:43.6 occ:1.00 CL8 A:6OT301 0.0 43.6 1.0 C03 A:6OT301 1.7 37.2 1.0 C04 A:6OT301 2.7 36.3 1.0 C02 A:6OT301 2.7 39.2 1.0 H021 A:6OT301 2.8 47.0 1.0 H041 A:6OT301 2.8 43.6 1.0 HZ A:PHE173 3.0 44.1 1.0 HG A:SER114 3.1 39.9 1.0 HG11 A:VAL243 3.4 33.8 1.0 H A:GLY45 3.6 42.2 1.0 C A:GLY45 3.7 40.2 1.0 N A:GLY46 3.7 41.0 1.0 OG A:SER114 3.8 33.2 1.0 HD22 A:LEU158 3.8 47.7 1.0 NE2 A:HIS269 3.8 27.4 1.0 HA3 A:GLY45 3.8 46.4 1.0 HD2 A:HIS269 3.9 32.8 1.0 CZ A:PHE173 3.9 36.8 1.0 H A:GLY46 3.9 49.2 1.0 O A:GLY45 3.9 40.0 1.0 C05 A:6OT301 4.0 39.0 1.0 C01 A:6OT301 4.0 39.3 1.0 HA3 A:GLY46 4.0 47.1 1.0 HA2 A:GLY46 4.1 47.1 1.0 CA A:GLY45 4.1 38.7 1.0 N A:GLY45 4.2 35.1 1.0 CD2 A:HIS269 4.2 27.3 1.0 HE1 A:PHE173 4.2 42.7 1.0 CA A:GLY46 4.2 39.3 1.0 CG1 A:VAL243 4.3 28.2 1.0 HG21 A:VAL243 4.4 29.8 1.0 HG13 A:VAL243 4.4 33.8 1.0 CE1 A:PHE173 4.5 35.6 1.0 C06 A:6OT301 4.5 38.1 1.0 CD2 A:LEU158 4.7 39.8 1.0 HG12 A:VAL243 4.7 33.8 1.0 HD21 A:LEU158 4.8 47.7 1.0 H A:LEU115 4.9 32.5 1.0 SD A:MET177 4.9 62.4 1.0 CE2 A:PHE173 4.9 35.1 1.0 HE2 A:PHE173 4.9 42.1 1.0 CB A:SER114 4.9 27.9 1.0 CE1 A:HIS269 5.0 26.9 1.0 HB2 A:LEU115 5.0 35.0 1.0 HG2 A:MET177 5.0 40.0 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Hsad Bound to 3,5-Dichlorobenzene Sulphonamide


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-Dichlorobenzene Sulphonamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:46.6 occ:1.00 CL7 B:6OT301 0.0 46.6 1.0 C01 B:6OT301 1.7 37.3 1.0 C06 B:6OT301 2.7 36.1 1.0 C02 B:6OT301 2.7 36.5 1.0 H061 B:6OT301 2.8 43.3 1.0 H021 B:6OT301 2.9 43.8 1.0 HE3 B:MET208 3.2 43.4 1.0 HD21 B:LEU158 3.3 56.5 1.0 HG2 B:MET208 3.4 77.6 1.0 HD13 B:LEU115 3.5 56.2 1.0 HD22 B:LEU115 3.7 58.4 1.0 HZ B:PHE212 3.8 93.3 1.0 HH B:TYR76 3.9 58.5 1.0 C05 B:6OT301 4.0 36.1 1.0 C03 B:6OT301 4.0 37.0 1.0 OH B:TYR76 4.1 48.7 1.0 CE B:MET208 4.1 36.2 1.0 CD2 B:LEU158 4.1 47.1 1.0 HD23 B:LEU158 4.1 56.5 1.0 CG B:MET208 4.2 64.7 1.0 HA3 B:GLY45 4.3 58.6 1.0 SD B:MET208 4.3 51.5 1.0 HG3 B:MET208 4.4 77.6 1.0 HB2 B:LEU115 4.4 56.2 1.0 H B:GLY46 4.4 55.2 1.0 CD1 B:LEU115 4.5 46.8 1.0 C04 B:6OT301 4.5 34.7 1.0 HD22 B:LEU158 4.5 56.5 1.0 HE1 B:MET208 4.6 43.4 1.0 CD2 B:LEU115 4.6 48.7 1.0 HD11 B:LEU115 4.7 56.2 1.0 CZ B:PHE212 4.7 77.7 1.0 HE2 B:MET208 4.7 43.4 1.0 HD21 B:LEU115 4.8 58.4 1.0 CG B:LEU115 5.0 47.5 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Hsad Bound to 3,5-Dichlorobenzene Sulphonamide


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-Dichlorobenzene Sulphonamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:45.8 occ:1.00 CL8 B:6OT301 0.0 45.8 1.0 C03 B:6OT301 1.7 37.0 1.0 C02 B:6OT301 2.7 36.5 1.0 C04 B:6OT301 2.7 34.7 1.0 H021 B:6OT301 2.8 43.8 1.0 H041 B:6OT301 2.9 41.6 1.0 HG B:SER114 3.0 51.3 1.0 HZ B:PHE173 3.0 55.6 1.0 HG11 B:VAL243 3.4 40.3 1.0 H B:GLY45 3.6 56.9 1.0 C B:GLY45 3.6 48.1 1.0 HD22 B:LEU158 3.6 56.5 1.0 N B:GLY46 3.7 46.0 1.0 HA3 B:GLY45 3.7 58.6 1.0 NE2 B:HIS269 3.7 36.6 1.0 OG B:SER114 3.7 42.8 1.0 HD2 B:HIS269 3.8 45.7 1.0 O B:GLY45 3.9 50.0 1.0 CZ B:PHE173 3.9 46.3 1.0 H B:GLY46 3.9 55.2 1.0 HA3 B:GLY46 4.0 55.5 1.0 C01 B:6OT301 4.0 37.3 1.0 CA B:GLY45 4.0 48.8 1.0 C05 B:6OT301 4.0 36.1 1.0 HA2 B:GLY46 4.0 55.5 1.0 HE1 B:PHE173 4.1 53.2 1.0 N B:GLY45 4.1 47.5 1.0 CD2 B:HIS269 4.1 38.1 1.0 CA B:GLY46 4.1 46.2 1.0 CG1 B:VAL243 4.3 33.6 1.0 CE1 B:PHE173 4.4 44.3 1.0 HD21 B:LEU158 4.4 56.5 1.0 CD2 B:LEU158 4.4 47.1 1.0 HG13 B:VAL243 4.5 40.3 1.0 C06 B:6OT301 4.5 36.1 1.0 HG21 B:VAL243 4.5 39.5 1.0 HG12 B:VAL243 4.8 40.3 1.0 HB2 B:SER114 4.8 49.5 1.0 CB B:SER114 4.8 41.3 1.0 H B:LEU115 4.8 50.3 1.0 CE1 B:HIS269 4.8 36.3 1.0 HD13 B:LEU158 4.9 57.6 1.0 HD23 B:LEU158 4.9 56.5 1.0 CE2 B:PHE173 4.9 45.6 1.0 HA2 B:GLY45 4.9 58.6 1.0 HB2 B:LEU115 5.0 56.2 1.0 HE2 B:PHE173 5.0 54.7 1.0 HB3 B:SER114 5.0 49.5 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