Chlorine in PDB 6yt1: Mtb Tmk Crystal Structure in Complex with Compound 26

All present enzymatic activity of Mtb Tmk Crystal Structure in Complex with Compound 26:
2.7.4.9;

The structure of Mtb Tmk Crystal Structure in Complex with Compound 26, PDB code: 6yt1 was solved by R.Merceron, S.De Munck, Y.Jian, H.Munier-Lehmann, S.Van Calenbergh, S.N.Savvides, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.88 / 1.90
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	87.740, 87.740, 112.700, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 20.3

The binding sites of Chlorine atom in the Mtb Tmk Crystal Structure in Complex with Compound 26 (pdb code 6yt1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Mtb Tmk Crystal Structure in Complex with Compound 26, PDB code: 6yt1:

Chlorine binding site 1 out of 1 in the Mtb Tmk Crystal Structure in Complex with Compound 26


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mtb Tmk Crystal Structure in Complex with Compound 26 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:36.2 occ:1.00 CL1 B:PK5301 0.0 36.2 1.0 C8 B:PK5301 1.7 28.8 1.0 C7 B:PK5301 2.7 22.1 1.0 C27 B:PK5301 2.7 27.4 1.0 HG3 B:GLN172 2.8 40.0 1.0 H30 B:PK5301 2.8 26.6 1.0 H36 B:PK5301 2.9 32.8 1.0 HG2 B:GLN172 3.3 40.0 1.0 CG B:GLN172 3.5 33.4 1.0 HD13 B:LEU145 3.7 61.7 1.0 O B:HOH473 3.8 33.5 1.0 OE2 B:GLU170 3.9 42.4 1.0 N2 B:PK5301 3.9 23.4 1.0 C9 B:PK5301 4.0 25.6 1.0 OE1 B:GLU170 4.0 41.0 1.0 HE21 B:GLN172 4.1 33.7 1.0 HB2 B:GLN172 4.1 36.4 1.0 CD B:GLU170 4.2 41.4 1.0 HD22 B:LEU145 4.2 70.2 1.0 HD11 B:LEU145 4.2 61.7 1.0 CD1 B:LEU145 4.4 51.4 1.0 CB B:GLN172 4.4 30.3 1.0 C5 B:PK5301 4.5 20.4 1.0 CD B:GLN172 4.5 29.8 1.0 HD21 B:LEU145 4.6 70.2 1.0 NE2 B:GLN172 4.6 28.1 1.0 CD2 B:LEU145 4.8 58.5 1.0 H34 B:PK5301 4.9 30.7 1.0 HB3 B:GLN172 4.9 36.4 1.0 O B:HOH424 4.9 60.2 1.0 H B:GLN172 4.9 31.1 1.0

Y.Jian, R.Merceron, S.De Munck, H.E.Forbes, F.Hulpia, M.D.P.Risseeuw, K.Van Hecke, S.N.Savvides, H.Munier-Lehmann, H.I.M.Boshoff, S.Van Calenbergh. Endeavors Towards Transformation of M. Tuberculosis Thymidylate Kinase (Mtbtmpk) Inhibitors Into Potential Antimycobacterial Agents. Eur.J.Med.Chem. V. 206 12659 2020.
ISSN: ISSN 0223-5234
PubMed: 32823003
DOI: 10.1016/J.EJMECH.2020.112659