Chlorine in PDB 5cc8: Structure of Thiamine-Monophosphate Kinase From Acinetobacter Baumannii in Complex with Amppnp

All present enzymatic activity of Structure of Thiamine-Monophosphate Kinase From Acinetobacter Baumannii in Complex with Amppnp:
2.7.4.16;

The structure of Structure of Thiamine-Monophosphate Kinase From Acinetobacter Baumannii in Complex with Amppnp, PDB code: 5cc8 was solved by Seattle Structural Genomics Center For Infectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.91 / 1.75
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	87.140, 93.760, 72.490, 90.00, 90.00, 90.00
R / Rfree (%)	15.9 / 19.4

The structure of Structure of Thiamine-Monophosphate Kinase From Acinetobacter Baumannii in Complex with Amppnp also contains other interesting chemical elements:

Magnesium	(Mg)	6 atoms
Potassium	(K)	4 atoms

The binding sites of Chlorine atom in the Structure of Thiamine-Monophosphate Kinase From Acinetobacter Baumannii in Complex with Amppnp (pdb code 5cc8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Thiamine-Monophosphate Kinase From Acinetobacter Baumannii in Complex with Amppnp, PDB code: 5cc8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Thiamine-Monophosphate Kinase From Acinetobacter Baumannii in Complex with Amppnp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Thiamine-Monophosphate Kinase From Acinetobacter Baumannii in Complex with Amppnp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:50.4 occ:1.00 N A:GLN121 3.3 20.2 1.0 NE B:ARG49 3.6 49.7 1.0 CA A:THR120 3.7 17.3 1.0 CB A:THR120 3.7 21.8 1.0 CG2 A:THR120 3.9 28.0 1.0 C A:THR120 4.0 15.3 1.0 NE2 B:HIS50 4.1 33.2 1.0 CD B:ARG49 4.1 44.2 1.0 CE1 B:HIS50 4.1 29.4 1.0 CB A:GLN121 4.2 25.7 1.0 CA A:GLN121 4.3 23.9 1.0 O A:GLN121 4.4 27.9 1.0 CZ B:ARG49 4.6 55.5 1.0 O A:THR119 4.6 20.0 1.0 CG B:ARG49 4.7 37.1 1.0 NH2 B:ARG49 4.7 63.3 1.0 C A:GLN121 4.9 25.3 1.0 N A:THR120 4.9 15.3 1.0 O A:HOH685 4.9 13.3 0.4

Chlorine binding site 2 out of 2 in the Structure of Thiamine-Monophosphate Kinase From Acinetobacter Baumannii in Complex with Amppnp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Thiamine-Monophosphate Kinase From Acinetobacter Baumannii in Complex with Amppnp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:44.9 occ:1.00 N B:GLN121 3.2 22.1 1.0 NE A:ARG49 3.4 54.4 1.0 CA B:THR120 3.7 14.8 1.0 CB B:THR120 3.8 23.6 1.0 CD A:ARG49 3.9 45.1 1.0 C B:THR120 4.0 15.6 1.0 NE2 A:HIS50 4.0 31.5 1.0 CG2 B:THR120 4.1 27.2 1.0 CE1 A:HIS50 4.1 24.7 1.0 CB B:GLN121 4.2 31.6 1.0 CA B:GLN121 4.2 26.0 1.0 O B:GLN121 4.2 27.8 1.0 CZ A:ARG49 4.4 55.0 1.0 CG A:ARG49 4.6 34.7 1.0 NH1 A:ARG49 4.6 60.9 1.0 C B:GLN121 4.7 26.0 1.0 O B:THR119 4.7 20.2 1.0

A.H.Sullivan, D.M.Dranow, P.S.Horanyi, D.D.Lorimer, T.E.Edwards, J.Abendroth. Crystal Structures of Thiamine Monophosphate Kinase From Acinetobacter Baumannii in Complex with Substrates and Products. Sci Rep V. 9 4392 2019.
ISSN: ESSN 2045-2322
PubMed: 30867460
DOI: 10.1038/S41598-019-40558-X