Chlorine in PDB 5w6o: Choline Kinase Alpha in Complex with Tcd-717

All present enzymatic activity of Choline Kinase Alpha in Complex with Tcd-717:
2.7.1.32; 2.7.1.82;

The structure of Choline Kinase Alpha in Complex with Tcd-717, PDB code: 5w6o was solved by S.K.Kall, A.Lavie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	89.54 / 2.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.950, 122.350, 131.400, 90.00, 90.00, 90.00
R / Rfree (%)	20.7 / 26.8

The binding sites of Chlorine atom in the Choline Kinase Alpha in Complex with Tcd-717 (pdb code 5w6o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Choline Kinase Alpha in Complex with Tcd-717, PDB code: 5w6o:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Choline Kinase Alpha in Complex with Tcd-717


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Choline Kinase Alpha in Complex with Tcd-717 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:54.2 occ:0.60 CL7 A:9X1501 0.0 54.2 0.6 CZ3 A:TRP248 0.6 43.2 0.4 CH2 A:TRP248 1.5 42.3 0.4 C4 A:9X1501 1.7 45.5 0.6 CE3 A:TRP248 1.9 42.8 0.4 C5 A:9X1501 2.7 48.1 0.6 C3 A:9X1501 2.7 44.8 0.6 CZ2 A:TRP248 2.7 44.3 0.4 CD2 A:TRP248 3.0 43.0 0.4 CE2 A:TRP248 3.2 44.7 0.4 ND2 A:ASN337 3.3 34.4 1.0 CE2 A:PHE341 3.7 32.6 1.0 CD1 A:LEU249 3.8 47.2 1.0 CZ A:PHE341 3.9 30.9 1.0 C6 A:9X1501 4.0 47.3 0.6 C2 A:9X1501 4.0 45.4 0.6 CG A:ASN305 4.0 33.9 1.0 CD2 A:PHE341 4.0 30.6 1.0 OD1 A:ASN305 4.0 33.3 1.0 ND2 A:ASN305 4.2 29.9 1.0 CG A:ASN337 4.3 34.5 1.0 CE1 A:PHE341 4.4 29.7 1.0 CD1 A:LEU419 4.4 46.4 1.0 CG A:TRP248 4.4 44.4 0.4 CB A:ASN305 4.4 32.3 1.0 CG A:PHE341 4.4 31.8 1.0 CA A:LEU249 4.4 48.9 1.0 C1 A:9X1501 4.5 46.2 0.6 NE1 A:TRP248 4.6 44.6 0.4 CD1 A:PHE341 4.6 30.4 1.0 CB A:LEU249 4.6 47.1 1.0 OD1 A:ASN337 4.8 35.7 1.0 CG A:LEU249 4.8 45.3 1.0 N A:LEU249 4.9 47.3 1.0 CD2 A:LEU419 4.9 41.4 1.0

Chlorine binding site 2 out of 4 in the Choline Kinase Alpha in Complex with Tcd-717


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Choline Kinase Alpha in Complex with Tcd-717 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:57.8 occ:0.60 CL5 A:9X1501 0.0 57.8 0.6 C48 A:9X1501 1.6 59.4 0.6 C47 A:9X1501 2.6 59.8 0.6 C49 A:9X1501 2.7 60.8 0.6 N A:PRO201 3.6 56.0 1.0 C A:PHE200 3.6 51.4 1.0 CD2 B:LEU179 3.7 71.9 1.0 CD A:PRO201 3.8 57.2 1.0 CG B:GLU175 3.8 98.2 1.0 CA A:PHE200 3.8 49.4 1.0 C46 A:9X1501 3.9 59.8 0.6 C50 A:9X1501 3.9 61.0 0.6 O A:PHE200 4.0 49.2 1.0 CA A:PRO201 4.1 64.0 1.0 CG B:LEU179 4.1 74.5 1.0 O B:GLU175 4.1 67.2 1.0 CG A:PRO201 4.2 59.9 1.0 CG1 B:VAL178 4.2 65.9 1.0 N A:PHE200 4.3 46.7 1.0 CB B:VAL178 4.3 64.1 1.0 O A:ILE199 4.4 51.7 1.0 CA B:GLU175 4.5 85.2 1.0 C45 A:9X1501 4.5 60.1 0.6 OE2 B:GLU175 4.5 85.6 1.0 CB B:GLU175 4.5 94.5 1.0 C A:ILE199 4.5 50.0 1.0 CD B:GLU175 4.6 96.3 1.0 CG1 A:ILE199 4.6 64.7 1.0 CB A:PRO201 4.6 59.0 1.0 O A:HOH614 4.7 39.2 1.0 C B:GLU175 4.7 78.6 1.0 CD1 B:LEU179 4.8 81.8 1.0 CG2 B:VAL178 5.0 70.0 1.0

Chlorine binding site 3 out of 4 in the Choline Kinase Alpha in Complex with Tcd-717


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Choline Kinase Alpha in Complex with Tcd-717 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:49.8 occ:0.60 CL7 B:9X1501 0.0 49.8 0.6 C4 B:9X1501 1.6 56.9 0.6 C3 B:9X1501 2.5 57.8 0.6 C5 B:9X1501 2.5 56.9 0.6 C B:PHE200 3.6 45.7 1.0 CD2 A:LEU179 3.7 48.5 1.0 N B:PRO201 3.7 48.1 1.0 C6 B:9X1501 3.8 59.8 0.6 C2 B:9X1501 3.8 56.5 0.6 CA B:PHE200 3.9 44.1 1.0 CD B:PRO201 3.9 49.1 1.0 CG A:GLU175 3.9 91.6 1.0 O B:PHE200 4.0 50.8 1.0 CG A:LEU179 4.1 52.8 1.0 CG1 A:VAL178 4.1 52.1 1.0 O A:GLU175 4.1 91.0 1.0 CB A:VAL178 4.2 54.2 1.0 CG B:PRO201 4.2 50.5 1.0 CA B:PRO201 4.2 50.8 1.0 N B:PHE200 4.2 41.4 1.0 O B:ILE199 4.3 42.6 1.0 C1 B:9X1501 4.4 58.7 0.6 C B:ILE199 4.4 40.6 1.0 CG1 B:ILE199 4.5 57.0 1.0 CA A:GLU175 4.6 87.8 1.0 CB A:GLU175 4.7 92.3 1.0 C A:GLU175 4.8 89.5 1.0 CB B:PRO201 4.8 52.2 1.0 CD1 A:LEU179 4.8 53.8 1.0 CG2 A:VAL178 4.8 53.9 1.0 CD A:GLU175 4.9 93.7 1.0 N A:LEU179 5.0 45.5 1.0

Chlorine binding site 4 out of 4 in the Choline Kinase Alpha in Complex with Tcd-717


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Choline Kinase Alpha in Complex with Tcd-717 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:44.2 occ:0.60 CL5 B:9X1501 0.0 44.2 0.6 CZ3 B:TRP248 1.0 45.9 0.4 CH2 B:TRP248 1.5 46.6 0.4 C48 B:9X1501 1.7 42.2 0.6 CE3 B:TRP248 2.3 45.0 0.4 C47 B:9X1501 2.7 40.3 0.6 C49 B:9X1501 2.7 41.3 0.6 CZ2 B:TRP248 2.7 44.9 0.4 CD2 B:TRP248 3.2 44.7 0.4 CE2 B:TRP248 3.4 42.9 0.4 CE2 B:PHE341 3.6 28.4 1.0 ND2 B:ASN337 3.7 34.6 1.0 CZ B:PHE341 3.7 28.5 1.0 CD1 B:LEU249 3.7 43.6 1.0 C46 B:9X1501 3.9 41.7 0.6 CD1 B:LEU419 4.0 49.7 1.0 C50 B:9X1501 4.0 39.2 0.6 CD2 B:PHE341 4.1 29.3 1.0 CE1 B:PHE341 4.1 29.9 1.0 CG B:ASN305 4.3 35.6 1.0 OD1 B:ASN305 4.3 40.6 1.0 CG B:PHE341 4.5 29.4 1.0 C45 B:9X1501 4.5 40.5 0.6 CD2 B:LEU419 4.5 45.9 1.0 CB B:ASN305 4.5 35.2 1.0 ND2 B:ASN305 4.5 39.3 1.0 CD1 B:PHE341 4.5 31.0 1.0 CA B:LEU249 4.6 50.3 1.0 CG B:TRP248 4.6 47.6 0.4 CG B:ASN337 4.7 34.4 1.0 NE1 B:TRP248 4.7 43.2 0.4 CB B:LEU249 4.8 46.5 1.0 CG B:LEU249 4.8 43.1 1.0 CG B:LEU419 4.9 45.1 1.0

S.L.Kall, E.J.Delikatny, A.Lavie. Identification of A Unique Inhibitor-Binding Site on Choline Kinase Alpha. Biochemistry V. 57 1316 2018.
ISSN: ISSN 1520-4995
PubMed: 29389115
DOI: 10.1021/ACS.BIOCHEM.7B01257