Chlorine in PDB 6iah: Phosphatase TT82 From Thermococcus Thioreducens

The structure of Phosphatase TT82 From Thermococcus Thioreducens, PDB code: 6iah was solved by J.Brynda, I.K.Smatanova, P.Pachl, T.Prudnikova, R.J.Masters, P.Havlickova, B.Kascakova, V.Brinsa, M.Kuty, M.L.Pusey, J.D.Ng, P.M.Rezacova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.87 / 1.75
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	66.330, 117.000, 33.830, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 22.6

The structure of Phosphatase TT82 From Thermococcus Thioreducens also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Chlorine atom in the Phosphatase TT82 From Thermococcus Thioreducens (pdb code 6iah). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Phosphatase TT82 From Thermococcus Thioreducens, PDB code: 6iah:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the Phosphatase TT82 From Thermococcus Thioreducens


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Phosphatase TT82 From Thermococcus Thioreducens within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:29.3 occ:1.00 N A:GLY54 3.2 31.9 1.0 N A:ILE85 3.3 25.6 1.0 CA A:PHE53 3.7 28.8 1.0 CG2 A:ILE85 3.7 24.5 1.0 CB A:THR84 3.7 27.7 1.0 CB A:ILE85 3.7 24.9 1.0 CG A:LYS58 3.8 29.1 1.0 CB A:LYS58 3.9 28.9 1.0 C A:PHE53 3.9 28.7 1.0 CA A:THR84 4.0 26.6 1.0 CD1 A:PHE53 4.0 25.8 1.0 CA A:ILE85 4.1 25.4 1.0 C A:THR84 4.1 26.8 1.0 CA A:GLY54 4.1 33.1 1.0 CB A:PHE53 4.3 27.6 1.0 O A:SER52 4.3 31.3 1.0 CD A:LYS58 4.4 38.6 1.0 CG2 A:THR84 4.6 28.6 1.0 CG A:PHE53 4.6 26.8 1.0 OG1 A:THR84 4.6 27.4 1.0 NZ A:LYS58 4.6 44.8 1.0 N A:PHE53 4.8 31.1 1.0 CE1 A:PHE53 4.9 27.3 1.0 C A:SER52 5.0 30.6 1.0

Chlorine binding site 2 out of 7 in the Phosphatase TT82 From Thermococcus Thioreducens


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Phosphatase TT82 From Thermococcus Thioreducens within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:31.4 occ:1.00 O A:HOH581 3.1 33.2 1.0 O A:HOH518 3.1 26.6 1.0 NZ A:LYS179 3.2 24.0 1.0 OD1 A:ASP6 3.3 27.7 1.0 N A:GLY151 3.4 26.2 1.0 O A:HOH463 3.4 23.5 1.0 CE A:LYS179 3.5 27.2 1.0 O A:HOH609 3.5 43.2 1.0 O A:HOH492 3.7 35.2 1.0 CA A:GLY151 4.0 28.5 1.0 C A:THR150 4.3 24.0 1.0 CG A:ASP6 4.4 27.3 1.0 O A:HOH618 4.4 36.6 1.0 CA A:THR150 4.5 23.0 1.0 O A:HOH418 4.5 25.1 1.0 O A:HOH565 4.6 48.9 1.0 O A:HOH410 4.6 39.9 1.0 O A:HOH488 4.6 30.1 1.0 OG1 A:THR150 4.7 26.2 1.0 OD2 A:ASP6 4.7 29.8 1.0 MG A:MG301 4.8 28.9 1.0 CD A:LYS179 5.0 26.2 1.0

Chlorine binding site 3 out of 7 in the Phosphatase TT82 From Thermococcus Thioreducens


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Phosphatase TT82 From Thermococcus Thioreducens within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:37.0 occ:1.00 O A:HOH467 2.9 21.9 0.5 O A:HOH458 3.2 42.5 1.0 NZ A:LYS126 3.2 22.4 0.5 O A:HOH404 3.2 28.1 1.0 NZ A:LYS126 3.3 41.0 0.5 CE A:LYS126 3.4 40.8 0.5 O A:HOH402 3.4 35.7 1.0 CD A:LYS126 3.9 26.7 0.5 CD A:ARG112 4.0 30.2 1.0 CD A:LYS126 4.1 37.0 0.5 CE A:LYS126 4.1 24.6 0.5 O A:HOH443 4.3 43.5 1.0 CA A:PRO122 4.3 26.3 1.0 CG A:ARG112 4.5 30.3 1.0 NH1 A:ARG112 4.6 34.3 1.0 CB A:PRO122 4.7 28.9 1.0 N A:GLY123 4.7 24.3 1.0 CB A:ARG112 4.7 28.5 1.0 NE A:ARG112 4.7 31.0 1.0 OE1 A:GLU113 4.8 22.0 0.5 OE2 A:GLU113 4.8 19.2 0.5 C A:PRO122 5.0 24.7 1.0

Chlorine binding site 4 out of 7 in the Phosphatase TT82 From Thermococcus Thioreducens


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Phosphatase TT82 From Thermococcus Thioreducens within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:42.5 occ:1.00 N A:VAL14 3.1 29.2 1.0 O A:HOH576 3.2 44.1 1.0 CG2 A:VAL14 3.6 30.0 1.0 CA A:GLY9 3.6 27.3 1.0 N A:GLY9 3.6 27.1 1.0 CA A:ASP13 3.6 27.8 1.0 OD1 A:ASP13 3.7 32.0 1.0 C A:ASP13 3.8 30.2 1.0 O A:ILE12 3.9 27.5 1.0 CA A:VAL14 4.1 32.3 1.0 CB A:VAL14 4.3 29.6 1.0 C A:VAL14 4.3 45.4 1.0 CG A:ASP13 4.3 31.4 1.0 CB A:ASP13 4.5 27.4 1.0 N A:ARG15 4.5 44.6 1.0 C A:ASP8 4.5 27.6 1.0 N A:ASP13 4.6 25.7 1.0 C A:ILE12 4.7 27.8 1.0 O A:HOH597 4.7 41.9 1.0 OE2 A:GLU16 4.7 53.0 1.0 CG1 A:VAL14 4.8 29.9 1.0 O A:VAL14 4.8 49.3 1.0 MG A:MG302 4.9 56.2 1.0 C A:GLY9 4.9 29.3 1.0

Chlorine binding site 5 out of 7 in the Phosphatase TT82 From Thermococcus Thioreducens


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Phosphatase TT82 From Thermococcus Thioreducens within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl308 b:48.6 occ:1.00 NH1 A:ARG89 3.3 25.2 1.0 CD A:ARG89 3.6 23.2 1.0 CA A:GLU86 3.7 28.6 1.0 CB A:GLU86 3.8 37.7 1.0 N A:GLU86 4.1 26.3 1.0 CZ A:ARG89 4.3 26.8 1.0 CG A:GLU86 4.4 46.1 1.0 NE A:ARG89 4.4 22.9 1.0 CG2 A:ILE85 4.4 24.5 1.0 O A:HOH479 4.6 37.3 1.0 CB A:ARG89 4.7 21.9 1.0 CG A:ARG89 4.7 22.4 1.0 C A:ILE85 4.8 27.2 1.0 O A:HOH541 4.9 48.0 1.0 OE1 A:GLU86 4.9 68.6 1.0

Chlorine binding site 6 out of 7 in the Phosphatase TT82 From Thermococcus Thioreducens


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Phosphatase TT82 From Thermococcus Thioreducens within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl309 b:41.2 occ:1.00 O A:HOH527 3.3 31.0 1.0 C A:GLY70 3.3 34.4 1.0 N A:ALA72 3.4 29.6 1.0 CA A:GLY70 3.5 31.9 1.0 O A:GLY70 3.6 31.5 1.0 CB A:ALA72 3.6 27.6 1.0 N A:ARG71 3.7 30.6 1.0 O A:ALA67 4.0 27.1 1.0 CA A:ALA67 4.0 24.7 1.0 NE A:ARG37 4.0 48.4 1.0 CA A:ALA72 4.1 30.5 1.0 N A:GLY70 4.2 30.3 1.0 CH2 A:TRP43 4.2 33.2 1.0 C A:ARG71 4.4 28.8 1.0 CA A:ARG71 4.4 32.8 1.0 C A:ALA67 4.5 30.6 1.0 O A:PHE66 4.5 27.9 1.0 CB A:ALA67 4.5 25.3 1.0 CD A:ARG37 4.7 49.7 1.0 CZ3 A:TRP43 4.7 33.1 1.0 NH2 A:ARG37 4.8 61.0 1.0 CZ A:ARG37 4.9 57.5 1.0 O A:HOH513 4.9 42.5 1.0 N A:ALA67 5.0 22.5 1.0 N A:GLU73 5.0 30.4 1.0

Chlorine binding site 7 out of 7 in the Phosphatase TT82 From Thermococcus Thioreducens


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Phosphatase TT82 From Thermococcus Thioreducens within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl310 b:41.0 occ:1.00 O A:HOH547 2.8 38.7 1.0 NH1 A:ARG139 3.2 29.7 1.0 O A:HOH594 3.4 35.2 1.0 CD A:ARG139 3.5 29.4 1.0 C A:GLY135 3.6 26.5 1.0 N A:LEU136 3.8 29.8 1.0 CD2 A:LEU136 3.8 35.7 1.0 CA A:GLY135 3.9 27.1 1.0 O A:GLY135 4.0 28.5 1.0 CG A:LEU136 4.1 32.7 1.0 CZ A:ARG139 4.2 29.8 1.0 NE A:ARG139 4.3 26.5 1.0 CA A:LEU136 4.4 28.4 1.0 NH2 A:ARG133 4.7 50.8 1.0 CG A:ARG139 4.7 25.4 1.0 O A:HOH537 4.9 37.2 1.0 CB A:LEU136 4.9 29.3 1.0 N A:GLY135 4.9 29.3 1.0 NE A:ARG133 5.0 45.5 1.0

P.Havlickova, V.Brinsa, J.Brynda, P.Pachl, T.Prudnikova, J.R.Mesters, B.Kascakova, M.Kuty, M.L.Pusey, J.D.Ng, P.Rezacova, I.Kuta Smatanova. A Novel Structurally Characterized Haloacid Dehalogenase Superfamily Phosphatase From Thermococcus Thioreducens with Diverse Substrate Specificity. Acta Crystallogr D Struct V. 75 743 2019BIOL.
ISSN: ISSN 2059-7983
PubMed: 31373573
DOI: 10.1107/S2059798319009586