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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 5cc8:

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

Chlorine Binding Sites:

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 5cc8

Go back to Chlorine Binding Sites List in 5cc8
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 5cc8

Go back to Chlorine Binding Sites List in 5cc8
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

Reference:

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
Page generated: Sat Dec 12 11:34:51 2020

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