Chlorine in PDB 6s36: Crystal Structure of E. Coli Adenylate Kinase R119K Mutant

All present enzymatic activity of Crystal Structure of E. Coli Adenylate Kinase R119K Mutant:
2.7.4.3;

The structure of Crystal Structure of E. Coli Adenylate Kinase R119K Mutant, PDB code: 6s36 was solved by C.Grundstrom, P.Rogne, M.Wolf-Watz, A.E.Sauer-Eriksson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.29 / 1.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	135.690, 31.619, 53.171, 90.00, 111.86, 90.00
R / Rfree (%)	15.9 / 23.6

The structure of Crystal Structure of E. Coli Adenylate Kinase R119K Mutant also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of E. Coli Adenylate Kinase R119K Mutant (pdb code 6s36). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of E. Coli Adenylate Kinase R119K Mutant, PDB code: 6s36:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of E. Coli Adenylate Kinase R119K Mutant


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 E. Coli Adenylate Kinase R119K Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:64.6 occ:1.00 O A:HOH560 2.9 34.5 1.0 N A:GLY10 3.2 32.0 1.0 N A:GLY12 3.3 30.9 1.0 O A:HOH514 3.3 29.9 1.0 O A:HOH579 3.5 56.0 1.0 CA A:GLY10 3.5 30.5 1.0 N A:ALA11 3.7 28.1 1.0 C A:GLY10 3.7 29.3 1.0 CA A:GLY12 3.8 31.7 1.0 O A:ALA8 4.3 24.6 1.0 C A:ALA11 4.4 33.5 1.0 C A:PRO9 4.4 26.2 1.0 O A:GLY10 4.4 31.3 1.0 N A:LYS13 4.5 27.4 1.0 C A:GLY12 4.6 31.6 1.0 CA A:ALA11 4.6 31.6 1.0 CA A:PRO9 4.7 27.1 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of E. Coli Adenylate Kinase R119K Mutant


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 E. Coli Adenylate Kinase R119K Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:56.2 occ:1.00 NZ A:LYS141 3.1 59.0 1.0 O A:ASP147 3.6 47.8 1.0 CE A:LYS141 3.8 55.5 1.0 CD A:LYS141 3.9 55.3 1.0 CB A:ASP147 4.1 53.0 1.0 C A:ASP147 4.2 50.1 1.0 CA A:ASP147 4.5 46.7 1.0 CG A:ASP147 4.9 55.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of E. Coli Adenylate Kinase R119K Mutant


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 E. Coli Adenylate Kinase R119K Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:32.8 occ:1.00 O A:HOH584 2.7 59.3 1.0 O A:HOH504 3.0 57.8 1.0 NE A:ARG71 3.3 25.4 1.0 N A:SER30 3.5 25.7 1.0 CA A:ILE29 3.6 23.0 1.0 CB A:ASP33 3.6 34.9 1.0 CB A:ILE29 3.6 21.6 1.0 CG A:MET34 3.8 30.4 1.0 O A:SER30 3.8 24.4 1.0 CD A:ARG71 3.9 26.7 1.0 CG2 A:ILE29 3.9 23.6 1.0 N A:MET34 4.0 39.3 1.0 C A:ILE29 4.1 23.5 1.0 CG A:ARG71 4.2 25.5 1.0 C A:ASP33 4.2 39.3 1.0 CZ A:ARG71 4.4 27.1 1.0 CA A:MET34 4.4 39.1 1.0 OD2 A:ASP33 4.5 45.2 1.0 O A:GLN28 4.5 28.4 1.0 NH2 A:ARG71 4.5 26.6 1.0 CA A:ASP33 4.5 36.8 1.0 CE A:MET34 4.5 26.5 1.0 O A:HOH591 4.5 51.1 1.0 MG A:MG306 4.6 91.7 1.0 CG A:ASP33 4.6 42.3 1.0 O A:HOH402 4.6 39.5 1.0 C A:SER30 4.6 22.6 1.0 CA A:SER30 4.7 22.1 1.0 CB A:MET34 4.7 37.6 1.0 O A:ASP33 4.7 43.8 1.0 N A:ILE29 4.8 22.6 1.0 CG1 A:ILE29 5.0 23.0 1.0

P.Rogne, D.Andersson, C.Grundstrom, E.Sauer-Eriksson, A.Linusson, M.Wolf-Watz. Nucleation of An Activating Conformational Change By A Cation-Pi Interaction. Biochemistry V. 58 3408 2019.
ISSN: ISSN 0006-2960
PubMed: 31339702
DOI: 10.1021/ACS.BIOCHEM.9B00538