Chlorine in PDB 9dc8: Mtb Guab Dcbs in Complex with Inhibitor G1

All present enzymatic activity of Mtb Guab Dcbs in Complex with Inhibitor G1:
1.1.1.205;

The structure of Mtb Guab Dcbs in Complex with Inhibitor G1, PDB code: 9dc8 was solved by S.F.Harris, P.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.79 / 1.60
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	89.586, 89.586, 85.905, 90, 90, 90
R / Rfree (%)	14.5 / 18.9

The binding sites of Chlorine atom in the Mtb Guab Dcbs in Complex with Inhibitor G1 (pdb code 9dc8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Mtb Guab Dcbs in Complex with Inhibitor G1, PDB code: 9dc8:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Mtb Guab Dcbs in Complex with Inhibitor G1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mtb Guab Dcbs in Complex with Inhibitor G1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl802 b:19.6 occ:1.00 CL13 A:VOA802 0.0 19.6 1.0 C10 A:VOA802 1.7 17.6 1.0 N11 A:VOA802 2.7 19.3 1.0 C9 A:VOA802 2.7 17.0 1.0 H2 A:VOA802 2.9 20.4 1.0 O A:HOH930 3.9 51.6 1.0 C12 A:VOA802 3.9 18.4 1.0 C8 A:VOA802 4.0 16.2 1.0 CD2 A:HIS286 4.2 19.3 1.0 CB A:HIS286 4.3 16.7 1.0 C7 A:VOA802 4.5 16.5 1.0 CG A:HIS286 4.6 18.3 1.0 N11 A:VOA803 4.7 37.9 0.9 H4 A:VOA802 4.8 22.1 1.0 H4 A:VOA803 4.8 44.9 0.9 H1 A:VOA802 4.9 19.4 1.0

Chlorine binding site 2 out of 3 in the Mtb Guab Dcbs in Complex with Inhibitor G1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mtb Guab Dcbs in Complex with Inhibitor G1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl803 b:37.2 occ:0.86 CL13 A:VOA803 0.0 37.2 0.9 C10 A:VOA803 1.7 37.8 0.9 N11 A:VOA803 2.7 37.9 0.9 C9 A:VOA803 2.7 35.9 0.9 H2 A:VOA803 2.8 43.1 0.9 O A:HOH930 2.8 51.6 1.0 ND2 A:ASN289 3.5 37.8 1.0 CG A:ASN289 3.8 39.0 1.0 H6 A:VOA804 3.8 39.2 0.7 C12 A:VOA803 3.9 37.4 0.9 C8 A:VOA803 4.0 36.6 0.9 CG2 A:VAL292 4.1 25.7 1.0 OD1 A:ASN289 4.2 42.6 1.0 CB A:ASN289 4.3 34.6 1.0 CB A:LEU291 4.4 31.2 1.0 CD1 A:LEU291 4.5 34.5 1.0 C7 A:VOA803 4.5 36.3 0.9 H5 A:VOA804 4.6 39.2 0.7 C1 A:VOA804 4.7 32.6 0.7 H4 A:VOA803 4.8 44.9 0.9 H1 A:VOA803 4.8 43.9 0.9 CG A:LEU291 5.0 34.0 1.0

Chlorine binding site 3 out of 3 in the Mtb Guab Dcbs in Complex with Inhibitor G1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mtb Guab Dcbs in Complex with Inhibitor G1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl804 b:43.2 occ:0.74 CL13 A:VOA804 0.0 43.2 0.7 C10 A:VOA804 1.7 40.3 0.7 N11 A:VOA804 2.7 39.2 0.7 C9 A:VOA804 2.7 38.4 0.7 H2 A:VOA804 2.8 46.1 0.7 CD1 A:LEU455 3.0 48.9 1.0 CD2 A:LEU455 3.0 48.0 1.0 C7 A:VOA802 3.2 16.5 1.0 C12 A:VOA802 3.2 18.4 1.0 H4 A:VOA802 3.5 22.1 1.0 CG A:LEU455 3.6 47.7 1.0 N6 A:VOA802 3.6 16.6 1.0 C8 A:VOA802 3.7 16.2 1.0 N11 A:VOA802 3.7 19.3 1.0 C12 A:VOA804 3.9 38.0 0.7 C8 A:VOA804 4.0 37.4 0.7 O5 A:VOA802 4.0 18.6 1.0 H5 A:VOA802 4.0 22.8 1.0 C4 A:VOA802 4.0 17.0 1.0 C9 A:VOA802 4.1 17.0 1.0 C10 A:VOA802 4.1 17.6 1.0 H19 A:VOA802 4.1 19.9 1.0 H1 A:VOA802 4.2 19.4 1.0 H8 A:VOA803 4.3 48.3 0.9 C7 A:VOA804 4.5 36.8 0.7 CB A:LEU455 4.6 43.9 1.0 H4 A:VOA804 4.7 45.7 0.7 O A:HOH965 4.8 21.3 1.0 C1 A:VOA802 4.8 19.0 1.0 H1 A:VOA804 4.8 44.9 0.7 H6 A:VOA802 4.8 22.8 1.0 H2 A:VOA802 4.8 20.4 1.0

Y.Zhou, I.Aliagas, S.Wang, C.S.Li, Z.Liu, C.M.Bowman, D.J.Burdick, K.R.Clark, T.J.Dening, J.Flygare, A.Ganti, H.S.Girgis, E.J.Hanan, S.F.Harris, C.Hu, S.B.Kapadia, M.F.T.Koehler, T.Lai, J.Liang, X.Liu, F.Ma, J.Mao, J.Nicolai, J.Sims, S.Unhayaker, J.Wai, X.Wang, P.Wu, Y.Xu, C.W.Yen, R.Zhang, T.F.Elfert, M.W.Tan, E.M.Kofoed, T.D.Crawford. Discovery of Potent Dihydro-Oxazinoquinolinone Inhibitors of Guab For the Treatment of Tuberculosis. Bioorg.Med.Chem.Lett. 30026 2024.
ISSN: ESSN 1464-3405
PubMed: 39536836
DOI: 10.1016/J.BMCL.2024.130026