Chlorine in PDB 6qr1: Crystal Structure of Trmd, A Trna-(N1G37) Methyltransferase, From Mycobacterium Abscessus in Complex with Inhibitor

All present enzymatic activity of Crystal Structure of Trmd, A Trna-(N1G37) Methyltransferase, From Mycobacterium Abscessus in Complex with Inhibitor:
2.1.1.228;

The structure of Crystal Structure of Trmd, A Trna-(N1G37) Methyltransferase, From Mycobacterium Abscessus in Complex with Inhibitor, PDB code: 6qr1 was solved by S.E.Thomas, A.J.Whitehouse, A.G.Coyne, C.Abell, V.Mendes, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.48 / 1.67
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.432, 77.484, 86.716, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 20.5

The binding sites of Chlorine atom in the Crystal Structure of Trmd, A Trna-(N1G37) Methyltransferase, From Mycobacterium Abscessus in Complex with Inhibitor (pdb code 6qr1). 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 Trmd, A Trna-(N1G37) Methyltransferase, From Mycobacterium Abscessus in Complex with Inhibitor, PDB code: 6qr1:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Trmd, A Trna-(N1G37) Methyltransferase, From Mycobacterium Abscessus in Complex with 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 Trmd, A Trna-(N1G37) Methyltransferase, From Mycobacterium Abscessus in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:31.1 occ:1.00 CL1 A:JFT301 0.0 31.1 1.0 C02 A:JFT301 1.7 31.7 1.0 C25 A:JFT301 2.8 36.3 1.0 C03 A:JFT301 2.8 30.8 1.0 CA A:GLY109 3.1 25.3 1.0 C A:GLY109 3.1 31.1 1.0 C24 A:JFT301 3.4 33.9 1.0 O A:GLY109 3.5 29.0 1.0 N A:ARG110 3.5 29.3 1.0 N A:GLY109 3.6 26.2 1.0 O A:HOH413 3.6 27.9 1.0 CA A:GLY113 3.8 28.9 1.0 C12 A:JFT301 3.9 32.1 1.0 N04 A:JFT301 3.9 34.0 1.0 O A:ARG110 4.2 29.6 1.0 O A:HOH484 4.3 30.1 1.0 CA A:ARG110 4.3 31.2 1.0 O A:PRO83 4.3 29.7 1.0 C A:GLY113 4.4 25.5 1.0 CG1 A:ILE114 4.4 25.5 1.0 N A:ILE114 4.5 22.9 1.0 N A:GLY113 4.5 28.3 1.0 C A:ARG110 4.6 31.5 1.0 C23 A:JFT301 4.8 32.6 1.0 N A:GLY141 4.8 24.2 1.0 CD1 A:ILE114 4.8 27.1 1.0 C A:CYS108 4.9 26.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Trmd, A Trna-(N1G37) Methyltransferase, From Mycobacterium Abscessus in Complex with 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 Trmd, A Trna-(N1G37) Methyltransferase, From Mycobacterium Abscessus in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:27.2 occ:1.00 CL1 B:JFT301 0.0 27.2 1.0 C02 B:JFT301 1.7 24.2 1.0 C25 B:JFT301 2.8 25.7 1.0 C03 B:JFT301 2.8 25.9 1.0 C B:GLY109 3.2 28.2 1.0 CA B:GLY109 3.2 23.9 1.0 C24 B:JFT301 3.4 26.8 1.0 O B:GLY109 3.4 25.6 1.0 O B:HOH440 3.6 25.4 1.0 N B:GLY109 3.6 24.5 1.0 N B:ARG110 3.6 27.2 1.0 CA B:GLY113 3.8 25.3 1.0 C12 B:JFT301 3.9 24.0 1.0 N04 B:JFT301 3.9 24.4 1.0 CG1 B:ILE114 4.1 25.2 1.0 O B:ARG110 4.1 29.4 1.0 C B:GLY113 4.3 27.9 1.0 O B:HOH478 4.3 37.5 1.0 N B:ILE114 4.4 25.0 1.0 O B:PRO83 4.4 25.5 1.0 CA B:ARG110 4.4 25.6 1.0 CD1 B:ILE114 4.5 28.9 1.0 N B:GLY113 4.5 27.0 1.0 C B:ARG110 4.7 29.9 1.0 C23 B:JFT301 4.7 24.7 1.0 N B:GLY141 4.8 25.4 1.0 C B:CYS108 4.9 24.8 1.0

A.J.Whitehouse, S.E.Thomas, K.P.Brown, A.Fanourakis, D.S.Chan, M.D.J.Libardo, V.Mendes, H.I.M.Boshoff, R.A.Floto, C.Abell, T.L.Blundell, A.G.Coyne. Development of Inhibitors Againstmycobacterium Abscessustrna (M1G37) Methyltransferase (Trmd) Using Fragment-Based Approaches. J.Med.Chem. V. 62 7210 2019.
ISSN: ISSN 0022-2623
PubMed: 31282680
DOI: 10.1021/ACS.JMEDCHEM.9B00809