Chlorine in PDB 3zm6: Crystal Structure of Murf Ligase in Complex with Cyanothiophene Inhibitor

All present enzymatic activity of Crystal Structure of Murf Ligase in Complex with Cyanothiophene Inhibitor:
6.3.2.10;

The structure of Crystal Structure of Murf Ligase in Complex with Cyanothiophene Inhibitor, PDB code: 3zm6 was solved by M.Hrast, S.Turk, I.Sosic, D.Knez, C.P.Randall, H.Barreteau, C.Contreras-Martel, A.Dessen, A.J.Oneill, D.Mengin-Lecreulx, D.Blanot, S.Gobec, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.99 / 1.84
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	116.156, 116.156, 160.294, 90.00, 90.00, 120.00
R / Rfree (%)	22.418 / 25.524

The binding sites of Chlorine atom in the Crystal Structure of Murf Ligase in Complex with Cyanothiophene Inhibitor (pdb code 3zm6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Murf Ligase in Complex with Cyanothiophene Inhibitor, PDB code: 3zm6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Murf Ligase in Complex with Cyanothiophene Inhibitor


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 Murf Ligase in Complex with Cyanothiophene Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl500 b:30.9 occ:1.00 CL2 A:2GN500 0.0 30.9 1.0 C22 A:2GN500 1.8 23.9 1.0 C19 A:2GN500 2.7 22.4 1.0 C18 A:2GN500 2.8 22.2 1.0 N23 A:2GN500 3.2 19.8 1.0 O A:HOH2144 3.2 35.5 1.0 S21 A:2GN500 3.3 22.9 1.0 O24 A:2GN500 3.4 23.4 1.0 CD1 A:ILE139 3.5 23.6 1.0 CD1 A:LEU334 3.7 36.9 1.0 C28 A:2GN500 3.8 19.2 1.0 C30 A:2GN500 3.9 19.3 1.0 C17 A:2GN500 4.0 21.9 1.0 C16 A:2GN500 4.1 22.6 1.0 O A:HOH2050 4.1 32.2 1.0 C27 A:2GN500 4.2 19.0 1.0 CB A:ILE139 4.2 20.2 1.0 CG2 A:ILE139 4.2 20.2 1.0 CG2 A:THR330 4.2 31.9 1.0 C29 A:2GN500 4.3 18.5 1.0 CG1 A:ILE139 4.4 21.2 1.0 ND2 A:ASN137 4.5 23.3 1.0 C14 A:2GN500 4.5 21.9 1.0 O31 A:2GN500 4.7 20.7 1.0 O25 A:2GN500 4.7 20.3 1.0 OD1 A:ASN137 4.9 20.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Murf Ligase in Complex with Cyanothiophene Inhibitor


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 Murf Ligase in Complex with Cyanothiophene Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl500 b:23.4 occ:1.00 CL1 A:2GN500 0.0 23.4 1.0 C17 A:2GN500 1.8 21.9 1.0 C19 A:2GN500 2.7 22.4 1.0 C14 A:2GN500 2.8 21.9 1.0 N10 A:2GN500 3.1 21.4 1.0 C13 A:2GN500 3.2 21.4 1.0 O A:HOH2027 3.6 21.6 1.0 O A:HOH2043 3.7 24.4 1.0 CD1 A:PHE31 3.7 20.4 1.0 OG1 A:THR330 3.8 29.7 1.0 C22 A:2GN500 4.0 23.9 1.0 CA A:GLY47 4.1 26.1 1.0 C16 A:2GN500 4.1 22.6 1.0 CB A:LEU45 4.2 22.0 1.0 O15 A:2GN500 4.2 21.8 1.0 C5 A:2GN500 4.2 21.1 1.0 CG A:PHE31 4.3 19.9 1.0 CE1 A:PHE31 4.3 20.6 1.0 CB A:PHE31 4.4 19.2 1.0 O A:PHE31 4.4 18.6 1.0 N A:GLY47 4.5 26.3 1.0 CB A:THR330 4.5 29.9 1.0 CG2 A:THR330 4.5 31.9 1.0 C18 A:2GN500 4.6 22.2 1.0 CD1 A:LEU45 4.6 21.8 1.0 C6 A:2GN500 4.8 21.9 1.0 O A:LEU45 4.8 24.3 1.0 C2 A:2GN500 4.9 22.6 1.0 C A:LEU45 4.9 24.4 1.0 CG A:LEU45 4.9 22.0 1.0 CA A:LEU45 5.0 22.8 1.0 C A:PHE31 5.0 18.8 1.0

M.Hrast, S.Turk, I.Sosic, D.Knez, C.P.Randall, H.Barreteau, C.Contreras-Martel, A.Dessen, A.J.O'neill, D.Mengin-Lecreulx, D.Blanot, S.Gobec. Structure-Activity Relationships of New Cyanothiophene Inhibitors of the Essential Peptidoglycan Biosynthesis Enzyme Murf. Eur.J.Med.Chem. V. 66C 32 2013.
ISSN: ISSN 0223-5234
PubMed: 23786712
DOI: 10.1016/J.EJMECH.2013.05.013