Chlorine in PDB 5ugt: Crystal Structure of M. Tuberculosis Inha Inhibited By PT504

All present enzymatic activity of Crystal Structure of M. Tuberculosis Inha Inhibited By PT504:
1.3.1.9;

The structure of Crystal Structure of M. Tuberculosis Inha Inhibited By PT504, PDB code: 5ugt was solved by S.Eltschkner, A.Pschibul, L.A.Spagnuolo, W.Yu, P.J.Tonge, C.Kisker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.58 / 2.60
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	87.924, 92.785, 180.426, 90.00, 97.26, 90.00
R / Rfree (%)	21.1 / 23.9

The binding sites of Chlorine atom in the Crystal Structure of M. Tuberculosis Inha Inhibited By PT504 (pdb code 5ugt). 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 M. Tuberculosis Inha Inhibited By PT504, PDB code: 5ugt:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of M. Tuberculosis Inha Inhibited By PT504


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 M. Tuberculosis Inha Inhibited By PT504 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:72.9 occ:1.00 CL A:XTW302 0.0 72.9 1.0 CAS A:XTW302 1.8 55.5 1.0 CAV A:XTW302 2.8 54.9 1.0 CAE A:XTW302 2.8 53.1 1.0 OAP A:XTW302 2.8 63.5 1.0 O5D A:NAD301 3.0 61.3 1.0 CB A:ALA198 3.2 70.5 1.0 C2D A:NAD301 3.4 56.2 1.0 C3D A:NAD301 3.5 58.8 1.0 C5B A:NAD301 3.6 60.6 1.0 O3 A:NAD301 3.7 69.8 1.0 O2D A:NAD301 3.9 53.4 1.0 C5D A:NAD301 4.0 64.2 1.0 PN A:NAD301 4.1 66.5 1.0 O A:GLY96 4.1 66.1 1.0 CAU A:XTW302 4.1 68.0 1.0 CA A:GLY96 4.1 60.7 1.0 CAC A:XTW302 4.1 56.5 1.0 CAF A:XTW302 4.1 52.6 1.0 N A:GLY96 4.2 60.7 1.0 C A:GLY96 4.2 63.9 1.0 C4D A:NAD301 4.3 58.8 1.0 O5B A:NAD301 4.4 58.1 1.0 PA A:NAD301 4.4 60.3 1.0 O1A A:NAD301 4.5 51.8 1.0 O1N A:NAD301 4.5 66.5 1.0 CAD A:XTW302 4.6 54.2 1.0 OAA A:XTW302 4.6 71.6 1.0 CA A:ALA198 4.7 73.2 1.0 O3D A:NAD301 4.7 70.8 1.0 C1D A:NAD301 4.7 59.1 1.0 C4B A:NAD301 4.9 69.0 1.0 CAQ A:XTW302 4.9 69.7 1.0 CAH A:XTW302 4.9 65.5 1.0 O4B A:NAD301 4.9 69.9 1.0 O4D A:NAD301 4.9 57.7 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of M. Tuberculosis Inha Inhibited By PT504


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 M. Tuberculosis Inha Inhibited By PT504 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:85.0 occ:1.00 CL B:XTW302 0.0 85.0 1.0 CAS B:XTW302 1.7 61.5 1.0 CAE B:XTW302 2.6 62.8 1.0 CAV B:XTW302 2.7 60.4 1.0 OAP B:XTW302 2.9 59.9 1.0 CB B:ALA198 3.5 86.6 1.0 CA B:GLY96 3.5 78.4 1.0 C2D B:NAD301 3.6 58.2 1.0 O5D B:NAD301 3.7 79.5 1.0 C B:GLY96 3.7 81.5 1.0 O B:GLY96 3.7 83.2 1.0 C3D B:NAD301 3.8 65.0 1.0 N B:GLY96 3.8 78.0 1.0 CAC B:XTW302 3.9 68.9 1.0 CAF B:XTW302 4.0 64.8 1.0 O2D B:NAD301 4.2 50.8 1.0 C5D B:NAD301 4.2 77.0 1.0 C5B B:NAD301 4.3 61.0 1.0 CAU B:XTW302 4.3 58.8 1.0 CAD B:XTW302 4.4 71.0 1.0 O3 B:NAD301 4.4 80.4 1.0 N B:PHE97 4.5 82.0 1.0 C4D B:NAD301 4.6 68.5 1.0 PN B:NAD301 4.7 91.7 1.0 OAA B:XTW302 4.7 53.2 1.0 CE B:MET161 4.7 67.8 1.0 C B:ILE95 4.8 77.3 1.0 O1A B:NAD301 4.8 93.9 1.0 O1N B:NAD301 4.8 69.5 1.0 O3D B:NAD301 4.9 68.8 1.0 CA B:ALA198 5.0 85.8 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of M. Tuberculosis Inha Inhibited By PT504


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 M. Tuberculosis Inha Inhibited By PT504 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl302 b:59.8 occ:1.00 CL E:XTW302 0.0 59.8 1.0 CAS E:XTW302 1.7 42.9 1.0 CAE E:XTW302 2.6 45.1 1.0 CAV E:XTW302 2.7 41.2 1.0 OAP E:XTW302 2.9 44.2 1.0 CB E:ALA198 3.3 43.5 1.0 O5D E:NAD301 3.5 34.0 1.0 C2D E:NAD301 3.5 39.3 1.0 C3D E:NAD301 3.7 38.4 1.0 CA E:GLY96 3.8 40.1 1.0 O E:GLY96 3.8 40.0 1.0 C5B E:NAD301 3.8 37.4 1.0 O2D E:NAD301 3.9 40.0 1.0 C E:GLY96 3.9 39.8 1.0 CAC E:XTW302 3.9 45.6 1.0 CAF E:XTW302 3.9 42.2 1.0 N E:GLY96 4.1 40.4 1.0 CAU E:XTW302 4.2 57.2 1.0 O3 E:NAD301 4.2 40.8 1.0 C5D E:NAD301 4.3 35.2 1.0 CAD E:XTW302 4.4 43.0 1.0 PN E:NAD301 4.5 37.3 1.0 C4D E:NAD301 4.5 37.9 1.0 O5B E:NAD301 4.6 38.3 1.0 O1N E:NAD301 4.6 51.4 1.0 O1A E:NAD301 4.7 37.6 1.0 N E:PHE97 4.7 39.4 1.0 PA E:NAD301 4.7 39.5 1.0 OAA E:XTW302 4.7 64.0 1.0 O3D E:NAD301 4.8 32.4 1.0 CA E:ALA198 4.8 46.6 1.0 CE E:MET161 4.8 40.1 1.0 C1D E:NAD301 4.9 40.4 1.0 C E:ILE95 5.0 41.0 1.0 CAQ E:XTW302 5.0 62.7 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of M. Tuberculosis Inha Inhibited By PT504


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 M. Tuberculosis Inha Inhibited By PT504 within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:71.5 occ:1.00 CL G:XTW302 0.0 71.5 1.0 CAS G:XTW302 1.7 57.1 1.0 CAE G:XTW302 2.6 53.6 1.0 CAV G:XTW302 2.7 56.5 1.0 OAP G:XTW302 3.0 62.1 1.0 CA G:GLY96 3.5 74.8 1.0 CB G:ALA198 3.5 83.2 1.0 C2D G:NAD301 3.6 51.0 1.0 O G:GLY96 3.6 79.1 1.0 C3D G:NAD301 3.6 52.4 1.0 C G:GLY96 3.6 76.8 1.0 O5D G:NAD301 3.7 71.3 1.0 N G:GLY96 3.8 75.7 1.0 C5B G:NAD301 3.9 75.2 1.0 CAC G:XTW302 3.9 51.4 1.0 O2D G:NAD301 4.0 49.4 1.0 CAF G:XTW302 4.0 52.7 1.0 C5D G:NAD301 4.3 60.5 1.0 O3 G:NAD301 4.3 69.4 1.0 CAU G:XTW302 4.4 68.1 1.0 N G:PHE97 4.4 76.6 1.0 CAD G:XTW302 4.5 48.8 1.0 C4D G:NAD301 4.5 53.0 1.0 O3D G:NAD301 4.6 56.0 1.0 O1A G:NAD301 4.6 81.0 1.0 PN G:NAD301 4.7 76.3 1.0 O5B G:NAD301 4.7 69.6 1.0 PA G:NAD301 4.7 77.4 1.0 C G:ILE95 4.7 75.4 1.0 CE G:MET161 4.8 65.8 1.0 OAA G:XTW302 4.9 68.9 1.0 O1N G:NAD301 4.9 65.9 1.0

L.A.Spagnuolo, S.Eltschkner, W.Yu, F.Daryaee, S.Davoodi, S.E.Knudson, E.K.Allen, J.Merino, A.Pschibul, B.Moree, N.Thivalapill, J.J.Truglio, J.Salafsky, R.A.Slayden, C.Kisker, P.J.Tonge. Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based Inha Inhibitors. J. Am. Chem. Soc. V. 139 3417 2017.
ISSN: ESSN 1520-5126
PubMed: 28151657
DOI: 10.1021/JACS.6B11148