Chlorine in PDB 5iv0: Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Sulfonamide Inhibitor 39 and Coenzyme A

The structure of Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Sulfonamide Inhibitor 39 and Coenzyme A, PDB code: 5iv0 was solved by C.S.Gajadeera, C.Hou, S.Garneau-Tsodikova, O.V.Tsodikov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.10
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	174.800, 174.800, 121.985, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 21.9

The binding sites of Chlorine atom in the Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Sulfonamide Inhibitor 39 and Coenzyme A (pdb code 5iv0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Sulfonamide Inhibitor 39 and Coenzyme A, PDB code: 5iv0:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Sulfonamide Inhibitor 39 and Coenzyme A


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 Eis From Mycobacterium Tuberculosis in Complex with Sulfonamide Inhibitor 39 and Coenzyme A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:51.4 occ:1.00 OG1 A:THR70 2.7 24.2 1.0 NH1 A:ARG183 2.9 25.7 1.0 O A:ARG68 2.9 25.9 1.0 O A:GLY189 3.2 24.7 1.0 N A:THR70 3.2 24.8 1.0 CD A:ARG183 3.4 26.2 1.0 C A:ARG68 3.5 24.9 1.0 C A:LEU69 3.6 25.5 1.0 C A:GLY189 3.7 25.3 1.0 CB A:THR70 3.8 24.6 1.0 CG1 A:VAL76 3.8 29.0 1.0 N A:LEU191 3.8 28.2 1.0 CZ A:ARG183 3.9 26.2 1.0 CA A:THR70 3.9 24.6 1.0 CA A:LEU69 3.9 25.1 1.0 N A:LEU69 3.9 24.5 1.0 O A:ARG183 4.0 27.5 1.0 CA A:LEU190 4.0 25.5 1.0 NE A:ARG183 4.1 25.9 1.0 C A:LEU190 4.1 25.8 1.0 N A:LEU190 4.1 25.4 1.0 CG2 A:VAL76 4.2 29.1 1.0 CB A:ARG68 4.3 26.5 1.0 O A:LEU69 4.4 25.4 1.0 CB A:VAL76 4.6 29.0 1.0 C A:ARG183 4.6 27.4 1.0 CA A:ARG68 4.6 25.6 1.0 CG A:ARG183 4.7 27.0 1.0 CA A:GLY189 4.7 25.6 1.0 CA A:LEU191 4.8 28.6 1.0 CB A:ARG183 4.8 26.9 1.0 O A:LEU190 5.0 25.6 1.0 CB A:LEU191 5.0 29.3 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Sulfonamide Inhibitor 39 and Coenzyme A


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 Eis From Mycobacterium Tuberculosis in Complex with Sulfonamide Inhibitor 39 and Coenzyme A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:45.2 occ:1.00 O A:HOH644 3.2 27.6 1.0 N A:THR398 3.4 28.5 1.0 O A:THR398 3.6 27.7 1.0 C A:THR269 3.7 24.2 1.0 CB A:GLN397 3.9 31.3 1.0 O A:THR269 3.9 23.3 1.0 CA A:THR269 3.9 23.8 1.0 N A:HIS270 3.9 25.1 1.0 CB A:HIS270 4.1 25.7 1.0 CA A:GLN397 4.2 30.2 1.0 NE2 A:GLN397 4.2 34.5 1.0 CA A:THR398 4.3 28.1 1.0 CD2 A:HIS270 4.3 26.7 1.0 C A:GLN397 4.3 29.3 1.0 CB A:THR398 4.4 28.2 1.0 C A:THR398 4.4 28.4 1.0 CG A:GLN397 4.4 33.1 1.0 CA A:HIS270 4.5 26.4 1.0 O A:ILE268 4.5 25.5 1.0 CG A:HIS270 4.5 26.6 1.0 OG1 A:THR398 4.7 27.6 1.0 NH2 A:ARG242 4.7 41.6 1.0 OG1 A:THR269 4.7 23.4 1.0 N A:THR269 4.8 23.8 1.0 CD A:GLN397 4.8 34.0 1.0 CB A:THR269 5.0 23.6 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Sulfonamide Inhibitor 39 and Coenzyme A


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 Eis From Mycobacterium Tuberculosis in Complex with Sulfonamide Inhibitor 39 and Coenzyme A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl505 b:64.1 occ:1.00 O A:HOH816 3.9 36.9 1.0 N A:ASP393 4.0 44.3 1.0 CB A:ASP393 4.1 52.4 1.0 N A:GLY73 4.1 27.5 1.0 O A:TYR310 4.2 31.9 1.0 CB A:PRO72 4.3 25.8 1.0 O A:GLY309 4.3 29.5 1.0 C A:TYR310 4.3 31.8 1.0 C A:GLY309 4.5 29.3 1.0 O A:ALA391 4.5 41.1 1.0 C A:PRO72 4.6 26.8 1.0 N A:ALA311 4.7 34.2 1.0 N A:TYR310 4.7 29.4 1.0 CA A:GLY73 4.7 28.2 1.0 CA A:SER392 4.7 41.4 1.0 CA A:ASP393 4.7 47.6 1.0 CA A:TYR310 4.7 30.2 1.0 NH2 A:ARG308 4.8 30.7 1.0 CA A:PRO72 4.8 25.8 1.0 C A:SER392 4.9 42.6 1.0 CA A:ALA311 4.9 36.6 1.0

A.Garzan, M.J.Willby, K.D.Green, C.S.Gajadeera, C.Hou, O.V.Tsodikov, J.E.Posey, S.Garneau-Tsodikova. Sulfonamide-Based Inhibitors of Aminoglycoside Acetyltransferase Eis Abolish Resistance to Kanamycin in Mycobacterium Tuberculosis. J. Med. Chem. V. 59 10619 2016.
ISSN: ISSN 1520-4804
PubMed: 27933949
DOI: 10.1021/ACS.JMEDCHEM.6B01161