Chlorine in PDB 5gg6: Crystal Structure of Mycobacterium Smegmatis MUTT1 in Complex with 8- Oxo-Dgtp

The structure of Crystal Structure of Mycobacterium Smegmatis MUTT1 in Complex with 8- Oxo-Dgtp, PDB code: 5gg6 was solved by S.M.Arif, A.G.Patil, U.Varshney, M.Vijayan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.36 / 1.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.109, 89.500, 59.930, 90.00, 99.07, 90.00
R / Rfree (%)	16.2 / 20.4

The structure of Crystal Structure of Mycobacterium Smegmatis MUTT1 in Complex with 8- Oxo-Dgtp also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Mycobacterium Smegmatis MUTT1 in Complex with 8- Oxo-Dgtp (pdb code 5gg6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Mycobacterium Smegmatis MUTT1 in Complex with 8- Oxo-Dgtp, PDB code: 5gg6:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of Mycobacterium Smegmatis MUTT1 in Complex with 8- Oxo-Dgtp


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 Mycobacterium Smegmatis MUTT1 in Complex with 8- Oxo-Dgtp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:42.3 occ:1.00 O A:HOH614 3.2 37.1 1.0 NH1 A:ARG186 3.3 39.6 1.0 NH2 A:ARG186 3.5 43.6 1.0 CE1 A:HIS170 3.5 27.1 1.0 NE A:ARG218 3.8 31.0 1.0 NE2 A:HIS170 3.8 25.6 1.0 CZ A:ARG186 3.8 42.5 1.0 NZ A:LYS297 4.0 39.8 1.0 CE A:LYS297 4.2 37.5 1.0 NH2 A:ARG218 4.3 28.7 1.0 O A:HOH601 4.4 27.1 1.0 CZ A:ARG218 4.4 33.1 1.0 CD A:ARG218 4.5 28.2 1.0 O A:GLY174 4.7 36.1 1.0 ND1 A:HIS170 4.8 22.3 1.0 NE A:ARG176 4.9 87.4 1.0 CB A:ALA173 4.9 26.1 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of Mycobacterium Smegmatis MUTT1 in Complex with 8- Oxo-Dgtp


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 Mycobacterium Smegmatis MUTT1 in Complex with 8- Oxo-Dgtp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:33.4 occ:1.00 O A:HOH775 2.9 53.0 1.0 NE2 A:HIS88 3.2 22.6 1.0 NE1 A:TRP133 3.2 27.6 1.0 N A:PHE122 3.3 24.2 1.0 OD1 A:ASP121 3.4 43.5 1.0 CB A:PHE122 3.7 25.6 1.0 CA A:ASP121 4.0 27.3 1.0 O A:HOH623 4.1 54.7 1.0 CD2 A:HIS88 4.1 23.1 1.0 CD1 A:TRP133 4.1 28.4 1.0 CE1 A:HIS88 4.1 27.5 1.0 CA A:PHE122 4.1 26.8 1.0 C A:ASP121 4.1 27.8 1.0 O A:HOH661 4.2 46.4 1.0 CE2 A:TRP133 4.3 28.0 1.0 CG A:ASP121 4.3 39.0 1.0 CD2 A:LEU131 4.4 31.1 1.0 CZ2 A:TRP133 4.6 25.7 1.0 O A:HOH514 4.6 35.6 1.0 CB A:ASP121 4.8 33.3 1.0 NH1 A:ARG33 4.8 38.6 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of Mycobacterium Smegmatis MUTT1 in Complex with 8- Oxo-Dgtp


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 Mycobacterium Smegmatis MUTT1 in Complex with 8- Oxo-Dgtp within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:33.0 occ:1.00 NH1 B:ARG262 3.2 29.6 1.0 CD B:PRO263 3.6 24.1 1.0 CD B:ARG262 3.7 29.9 1.0 CG B:ARG262 4.1 31.9 1.0 CB B:ARG262 4.2 27.9 1.0 CZ B:ARG262 4.2 36.2 1.0 NE B:ARG262 4.4 38.1 1.0 CG B:PRO263 4.5 23.2 1.0 N B:PRO263 4.7 23.3 1.0 CA B:ARG262 4.8 26.0 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of Mycobacterium Smegmatis MUTT1 in Complex with 8- Oxo-Dgtp


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 Mycobacterium Smegmatis MUTT1 in Complex with 8- Oxo-Dgtp within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:47.9 occ:1.00 O B:HOH620 3.2 33.5 1.0 NH1 B:ARG186 3.2 34.1 1.0 O B:HOH507 3.3 49.4 1.0 NH2 B:ARG186 3.4 37.5 1.0 CE1 B:HIS170 3.5 26.3 1.0 CZ B:ARG186 3.8 34.1 1.0 NE2 B:HIS170 3.8 27.0 1.0 NE B:ARG218 3.8 31.6 1.0 NZ B:LYS297 4.2 34.9 1.0 O B:HOH623 4.3 27.7 1.0 NH2 B:ARG218 4.4 37.9 1.0 CD B:ARG218 4.4 27.1 1.0 CZ B:ARG218 4.5 34.1 1.0 NH2 B:ARG176 4.5 87.2 1.0 NE B:ARG176 4.5 80.6 1.0 ND1 B:HIS170 4.8 23.8 1.0 O B:GLY174 4.8 45.4 1.0 CE B:LYS297 4.8 33.2 1.0 CZ B:ARG176 4.9 90.1 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of Mycobacterium Smegmatis MUTT1 in Complex with 8- Oxo-Dgtp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Mycobacterium Smegmatis MUTT1 in Complex with 8- Oxo-Dgtp within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl405 b:33.5 occ:1.00 O B:HOH730 3.0 49.2 1.0 NE2 B:HIS88 3.1 22.8 1.0 N B:PHE122 3.3 25.4 1.0 NE1 B:TRP133 3.4 30.4 1.0 OD1 B:ASP121 3.5 39.8 1.0 CB B:PHE122 3.7 27.6 1.0 CE1 B:HIS88 4.0 21.9 1.0 CA B:ASP121 4.0 27.4 1.0 CD2 B:HIS88 4.1 22.7 1.0 C B:ASP121 4.1 25.8 1.0 CA B:PHE122 4.1 28.8 1.0 O B:HOH704 4.2 47.2 1.0 CD1 B:TRP133 4.3 32.8 1.0 CG B:ASP121 4.4 38.5 1.0 CE2 B:TRP133 4.4 31.7 1.0 CD2 B:LEU131 4.4 29.9 1.0 CZ2 B:TRP133 4.7 31.5 1.0 CB B:ASP121 4.8 34.3 1.0 O B:THR86 4.9 20.2 1.0 NH1 B:ARG33 4.9 39.2 1.0 O B:HOH544 5.0 43.1 1.0

S.M.Arif, A.G.Patil, U.Varshney, M.Vijayan. Biochemical and Structural Studies of Mycobacterium Smegmatis MUTT1, A Sanitization Enzyme with Unusual Modes of Association Acta Crystallogr D Struct V. 73 349 2017BIOL.
ISSN: ISSN 2059-7983
PubMed: 28375146
DOI: 10.1107/S2059798317002534