Chlorine in PDB 8bi6: Crystal Structure of Human Choline Kinase A in Complex with UNC0638

All present enzymatic activity of Crystal Structure of Human Choline Kinase A in Complex with UNC0638:
2.7.1.32; 2.7.1.82;

The structure of Crystal Structure of Human Choline Kinase A in Complex with UNC0638, PDB code: 8bi6 was solved by L.Diaz-Saez, J.Ward, E.Kennedy, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, K.Huber, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.45 / 2.40
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	132.033, 132.033, 168.988, 90, 90, 90
R / Rfree (%)	17.9 / 22.1

The structure of Crystal Structure of Human Choline Kinase A in Complex with UNC0638 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human Choline Kinase A in Complex with UNC0638 (pdb code 8bi6). 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 Human Choline Kinase A in Complex with UNC0638, PDB code: 8bi6:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Human Choline Kinase A in Complex with UNC0638


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 Human Choline Kinase A in Complex with UNC0638 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl513 b:81.6 occ:1.00 NH2 A:ARG270 3.0 74.9 1.0 N A:THR266 3.3 64.6 1.0 OG1 A:THR266 3.7 63.8 1.0 CD1 A:PHE265 3.7 49.6 1.0 N A:GLU267 3.7 59.5 1.0 CB A:PHE265 3.7 58.0 1.0 CA A:PHE265 3.8 61.0 1.0 C A:PHE265 4.1 58.5 1.0 CB A:GLU267 4.1 75.1 1.0 CG A:PHE265 4.2 59.2 1.0 CD A:ARG270 4.2 68.6 1.0 CZ A:ARG270 4.2 78.0 1.0 CA A:THR266 4.2 75.1 1.0 CB A:THR266 4.5 71.2 1.0 C A:THR266 4.5 63.6 1.0 CA A:GLU267 4.6 66.5 1.0 NE A:ARG270 4.7 76.8 1.0 CE1 A:PHE265 4.8 50.4 1.0 CE A:LYS429 4.9 91.8 1.0 CG2 A:THR266 5.0 64.4 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Human Choline Kinase A in Complex with UNC0638


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 Human Choline Kinase A in Complex with UNC0638 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl514 b:85.0 occ:1.00 C A:PRO283 4.1 35.1 1.0 N A:LEU284 4.1 38.1 1.0 CA A:LEU284 4.1 33.1 1.0 O A:PRO283 4.2 36.2 1.0 CB A:PRO283 4.3 39.0 1.0 CG A:GLU287 4.4 38.2 1.0 CB A:LEU284 4.6 40.1 1.0 CD1 A:LEU284 4.7 48.0 1.0 O A:HOH624 4.8 39.4 1.0 CA A:PRO283 4.8 37.6 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Human Choline Kinase A in Complex with UNC0638


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 Human Choline Kinase A in Complex with UNC0638 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl611 b:84.3 occ:1.00 O B:HOH845 3.3 59.3 1.0 O B:ALA188 3.9 41.4 1.0 OG B:SER191 4.3 49.6 1.0 O B:HOH726 4.3 46.8 1.0 NZ B:LYS195 4.3 98.0 1.0 O B:GLU189 4.3 45.9 1.0 O B:HOH898 4.6 58.1 1.0 O B:HOH782 4.7 50.8 1.0 C B:GLU189 4.7 45.2 1.0 CA B:GLU189 4.7 40.4 1.0 C B:ALA188 4.9 38.2 1.0

L.Diaz-Saez, E.Kennedy, F.Von Delft, S.Knapp, C.H.Arrowsmith, A.M.Edwards, C.Bountra, K.Huber. Crystal Structure of Human Choline Kinase A in Complex with UNC0638 To Be Published.