Chlorine in PDB 7svt: Mycobacterium Tuberculosis 3-Hydroxyl-Acp Dehydratase Hadab in Complex with 1,3-Diarylpyrazolyl-Acylsulfonamide Inhibitor

The structure of Mycobacterium Tuberculosis 3-Hydroxyl-Acp Dehydratase Hadab in Complex with 1,3-Diarylpyrazolyl-Acylsulfonamide Inhibitor, PDB code: 7svt was solved by I.V.Krieger, J.C.Sacchettini, Tb Structural Genomics Consortium (Tbsgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.38 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.298, 107.197, 142.066, 90, 90, 90
R / Rfree (%)	21.7 / 27.5

The structure of Mycobacterium Tuberculosis 3-Hydroxyl-Acp Dehydratase Hadab in Complex with 1,3-Diarylpyrazolyl-Acylsulfonamide Inhibitor also contains other interesting chemical elements:

Bromine

(Br)

4 atoms

The binding sites of Chlorine atom in the Mycobacterium Tuberculosis 3-Hydroxyl-Acp Dehydratase Hadab in Complex with 1,3-Diarylpyrazolyl-Acylsulfonamide Inhibitor (pdb code 7svt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Mycobacterium Tuberculosis 3-Hydroxyl-Acp Dehydratase Hadab in Complex with 1,3-Diarylpyrazolyl-Acylsulfonamide Inhibitor, PDB code: 7svt:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Mycobacterium Tuberculosis 3-Hydroxyl-Acp Dehydratase Hadab in Complex with 1,3-Diarylpyrazolyl-Acylsulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mycobacterium Tuberculosis 3-Hydroxyl-Acp Dehydratase Hadab in Complex with 1,3-Diarylpyrazolyl-Acylsulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:54.5 occ:1.00 CL1 A:CI7201 0.0 54.5 1.0 C18 A:CI7201 1.8 54.0 1.0 C17 A:CI7201 2.7 49.1 1.0 C19 A:CI7201 2.8 51.4 1.0 OG1 A:THR79 3.4 54.2 1.0 CD2 A:PHE72 3.5 52.5 1.0 CB A:THR79 3.6 49.8 1.0 CG2 A:THR79 3.8 48.2 1.0 CE2 A:PHE72 3.9 47.9 1.0 C16 A:CI7201 4.0 46.5 1.0 C20 A:CI7201 4.1 46.2 1.0 CA A:ALA69 4.6 44.0 1.0 C15 A:CI7201 4.6 43.4 1.0 CG A:PHE72 4.7 48.0 1.0 CD1 A:ILE84 4.8 42.2 1.0 CB A:ALA69 4.9 33.8 1.0 CG A:GLU81 5.0 57.4 1.0

Chlorine binding site 2 out of 4 in the Mycobacterium Tuberculosis 3-Hydroxyl-Acp Dehydratase Hadab in Complex with 1,3-Diarylpyrazolyl-Acylsulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mycobacterium Tuberculosis 3-Hydroxyl-Acp Dehydratase Hadab in Complex with 1,3-Diarylpyrazolyl-Acylsulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl201 b:62.4 occ:1.00 CL1 H:CI7201 0.0 62.4 1.0 C18 H:CI7201 1.8 50.3 1.0 C17 H:CI7201 2.8 42.7 1.0 C19 H:CI7201 2.8 33.0 1.0 OG1 H:THR79 3.2 65.1 1.0 CB H:THR79 3.6 50.0 1.0 CG2 H:THR79 3.7 53.1 1.0 CD2 H:PHE72 3.8 44.4 1.0 C16 H:CI7201 4.1 41.0 1.0 C20 H:CI7201 4.1 36.5 1.0 OE2 H:GLU81 4.3 64.5 1.0 CE2 H:PHE72 4.4 47.9 1.0 CA H:ALA69 4.5 40.8 1.0 C15 H:CI7201 4.6 37.4 1.0 CB H:ALA69 4.6 35.6 1.0 CG H:PHE72 4.7 47.3 1.0 CG H:GLU81 4.7 60.1 1.0 CD H:GLU81 4.8 68.8 1.0 CB H:PHE72 4.8 49.9 1.0 OH H:TYR65 4.9 43.8 1.0 O H:HOH304 5.0 57.1 1.0

Chlorine binding site 3 out of 4 in the Mycobacterium Tuberculosis 3-Hydroxyl-Acp Dehydratase Hadab in Complex with 1,3-Diarylpyrazolyl-Acylsulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mycobacterium Tuberculosis 3-Hydroxyl-Acp Dehydratase Hadab in Complex with 1,3-Diarylpyrazolyl-Acylsulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ O:Cl201 b:60.4 occ:1.00 CL1 O:CI7201 0.0 60.4 1.0 C18 O:CI7201 1.8 43.8 1.0 C17 O:CI7201 2.7 37.5 1.0 C19 O:CI7201 2.8 36.5 1.0 CG2 O:THR79 3.5 44.5 1.0 OG1 O:THR79 3.5 54.6 1.0 CB O:THR79 3.5 51.9 1.0 CD2 O:PHE72 3.9 44.1 1.0 C16 O:CI7201 4.0 40.2 1.0 C20 O:CI7201 4.1 42.3 1.0 CE2 O:PHE72 4.3 45.8 1.0 C15 O:CI7201 4.6 37.7 1.0 OH O:TYR65 4.8 44.0 1.0 CG O:PHE72 4.9 44.1 1.0 CD1 O:ILE84 4.9 45.0 1.0 CA O:ALA69 5.0 38.5 1.0

Chlorine binding site 4 out of 4 in the Mycobacterium Tuberculosis 3-Hydroxyl-Acp Dehydratase Hadab in Complex with 1,3-Diarylpyrazolyl-Acylsulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Mycobacterium Tuberculosis 3-Hydroxyl-Acp Dehydratase Hadab in Complex with 1,3-Diarylpyrazolyl-Acylsulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ V:Cl201 b:71.8 occ:1.00 CL1 V:CI7201 0.0 71.8 1.0 C18 V:CI7201 1.8 53.9 1.0 C19 V:CI7201 2.7 54.9 1.0 C17 V:CI7201 2.8 55.2 1.0 OG1 V:THR79 3.4 68.8 1.0 CB V:THR79 3.6 68.7 1.0 CG2 V:THR79 3.7 64.2 1.0 CD2 V:PHE72 4.0 63.3 1.0 C20 V:CI7201 4.0 51.8 1.0 CE2 V:PHE72 4.0 58.7 1.0 O V:HOH308 4.0 58.6 1.0 C16 V:CI7201 4.1 51.0 1.0 CD1 V:ILE84 4.4 63.7 1.0 CB V:GLU81 4.5 69.6 1.0 CG V:GLU81 4.6 72.9 1.0 C15 V:CI7201 4.6 51.5 1.0 OH V:TYR65 4.9 57.3 1.0

V.Singh, A.E.Grzegorzewicz, S.Fienberg, R.Muller, L.P.Khonde, O.Sanz, S.Alfonso, B.Urones, G.Drewes, M.Bantscheff, S.Ghidelli-Disse, T.R.Ioerger, B.Angala, J.Liu, R.E.Lee, J.C.Sacchettini, I.V.Krieger, M.Jackson, K.Chibale, S.R.Ghorpade. 1,3-Diarylpyrazolyl-Acylsulfonamides Target Hadab/Bc Complex in Mycobacterium Tuberculosis . Acs Infect Dis. V. 8 2315 2022.
ISSN: ESSN 2373-8227
PubMed: 36325756
DOI: 10.1021/ACSINFECDIS.2C00392