Bromine 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:

Chlorine

(Cl)

4 atoms

The binding sites of Bromine 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 Bromine atom.
In total 4 binding sites of Bromine where determined in the Mycobacterium Tuberculosis 3-Hydroxyl-Acp Dehydratase Hadab in Complex with 1,3-Diarylpyrazolyl-Acylsulfonamide Inhibitor, PDB code: 7svt:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine 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 Bromine with other atoms in the Br 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:Br201 b:75.9 occ:1.00 BR2 A:CI7201 0.0 75.9 1.0 C25 A:CI7201 2.0 56.5 1.0 C24 A:CI7201 3.0 50.1 1.0 C26 A:CI7201 3.1 47.7 1.0 OG1 A:THR138 3.4 47.3 1.0 CB A:THR138 3.8 46.2 1.0 CG2 A:ILE60 3.8 40.1 1.0 CG2 A:THR138 3.8 42.7 1.0 CA A:GLY64 3.8 40.4 1.0 CG1 A:ILE60 4.0 44.5 1.0 O A:ILE60 4.3 38.8 1.0 C23 A:CI7201 4.3 48.3 1.0 OD1 A:ASN125 4.5 61.4 1.0 C27 A:CI7201 4.5 46.9 1.0 C A:ILE60 4.5 39.0 1.0 OE1 A:GLN89 4.5 43.8 1.0 CB A:ILE60 4.5 46.9 1.0 N A:GLY64 4.6 43.6 1.0 CA A:CYS61 4.6 38.6 1.0 N A:CYS61 4.7 34.0 1.0 CG A:ASN125 4.8 61.0 1.0 CB A:ASN125 4.8 50.0 1.0 C A:GLY64 4.9 45.8 1.0 OG1 A:THR140 5.0 44.4 1.0 C22 A:CI7201 5.0 45.4 1.0

Bromine 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 Bromine with other atoms in the Br 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:Br201 b:93.2 occ:1.00 BR2 H:CI7201 0.0 93.2 1.0 C25 H:CI7201 2.0 38.8 1.0 C26 H:CI7201 2.9 38.4 1.0 C24 H:CI7201 3.2 34.6 1.0 CA H:GLY64 3.5 31.5 1.0 OG1 H:THR138 3.5 43.0 1.0 OD1 H:ASN125 3.9 53.5 1.0 CB H:THR138 4.2 45.1 1.0 CG2 H:THR138 4.2 44.1 1.0 C27 H:CI7201 4.3 32.1 1.0 O H:ILE60 4.3 34.6 1.0 CG H:ASN125 4.4 44.0 1.0 OE1 H:GLN89 4.4 44.1 1.0 C H:GLY64 4.4 34.8 1.0 CG1 H:ILE60 4.4 42.8 1.0 N H:GLY64 4.4 28.9 1.0 C23 H:CI7201 4.5 35.6 1.0 OG1 H:THR140 4.6 37.4 1.0 CB H:ASN125 4.6 44.9 1.0 CA H:CYS61 4.7 27.9 1.0 C H:ILE60 4.8 36.6 1.0 CG2 H:ILE60 4.8 39.9 1.0 O H:GLY64 4.9 30.0 1.0 C22 H:CI7201 4.9 36.1 1.0 N H:CYS61 5.0 34.1 1.0

Bromine 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 Bromine with other atoms in the Br 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:Br201 b:159.8 occ:1.00 BR2 O:CI7201 0.0 159.8 1.0 C25 O:CI7201 2.0 50.0 1.0 C24 O:CI7201 2.9 47.3 1.0 C26 O:CI7201 3.0 38.5 1.0 OD1 O:ASN125 3.2 68.7 1.0 OG1 O:THR138 3.5 53.8 1.0 CA O:GLY64 3.6 35.8 1.0 CG2 O:THR138 3.9 51.0 1.0 CB O:THR138 4.0 51.1 1.0 C23 O:CI7201 4.2 39.2 1.0 CG1 O:ILE60 4.2 44.2 1.0 C27 O:CI7201 4.3 40.0 1.0 OE1 O:GLN89 4.4 55.5 1.0 O O:ILE60 4.4 39.6 1.0 CG O:ASN125 4.4 56.5 1.0 C O:GLY64 4.5 35.8 1.0 CA O:CYS61 4.5 38.0 1.0 N O:GLY64 4.5 37.3 1.0 CG2 O:ILE60 4.7 45.5 1.0 C O:ILE60 4.7 42.4 1.0 OG1 O:THR140 4.8 46.6 1.0 C22 O:CI7201 4.8 42.5 1.0 O O:GLY64 4.9 33.9 1.0 N O:CYS61 4.9 44.5 1.0 CB O:ASN125 5.0 47.3 1.0

Bromine 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 Bromine with other atoms in the Br 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:Br201 b:148.7 occ:1.00 BR2 V:CI7201 0.0 148.7 1.0 C25 V:CI7201 2.0 72.7 1.0 C26 V:CI7201 2.9 61.7 1.0 C24 V:CI7201 3.0 62.6 1.0 OG1 V:THR138 3.5 56.1 1.0 CA V:GLY64 3.8 51.8 1.0 CG2 V:THR138 3.9 53.7 1.0 CG2 V:ILE60 3.9 38.9 1.0 CB V:THR138 4.0 61.0 1.0 ND2 V:ASN125 4.0 74.6 1.0 C27 V:CI7201 4.2 63.8 1.0 O V:ILE60 4.2 44.1 1.0 C23 V:CI7201 4.3 53.5 1.0 CG1 V:ILE60 4.3 42.9 1.0 NE2 V:GLN89 4.3 54.6 1.0 CG2 V:THR140 4.5 58.1 1.0 N V:GLY64 4.5 46.5 1.0 C V:ILE60 4.6 43.6 1.0 CA V:CYS61 4.6 52.2 1.0 CG V:ASN125 4.6 69.5 1.0 C V:GLY64 4.7 57.5 1.0 CB V:ILE60 4.7 48.1 1.0 N V:CYS61 4.8 42.1 1.0 O V:HOH301 4.8 65.5 1.0 C22 V:CI7201 4.8 58.0 1.0 CB V:ASN125 4.8 64.3 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