Chlorine in PDB 2cck: Crystal Structure of Unliganded S. Aureus Thymidylate Kinase

All present enzymatic activity of Crystal Structure of Unliganded S. Aureus Thymidylate Kinase:
2.7.4.9;

The structure of Crystal Structure of Unliganded S. Aureus Thymidylate Kinase, PDB code: 2cck was solved by M.Kotaka, B.Dhaliwal, J.Ren, C.E.Nichols, R.Angell, M.Lockyer, A.R.Hawkins, D.K.Stammers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.71 / 2.21
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.260, 89.880, 50.150, 90.00, 99.92, 90.00
R / Rfree (%)	19.7 / 25.5

The binding sites of Chlorine atom in the Crystal Structure of Unliganded S. Aureus Thymidylate Kinase (pdb code 2cck). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Unliganded S. Aureus Thymidylate Kinase, PDB code: 2cck:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of Unliganded S. Aureus Thymidylate Kinase


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 Unliganded S. Aureus Thymidylate Kinase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1206 b:58.1 occ:1.00 OG A:SER180 3.4 56.3 1.0 ND2 A:ASN132 3.4 49.7 1.0 N A:ASN182 3.7 42.3 1.0 C A:VAL181 3.8 41.8 1.0 CA A:ASN182 3.8 43.7 1.0 O A:VAL181 4.0 32.4 1.0 CB A:ASN132 4.1 36.7 1.0 CB A:ASN182 4.1 42.6 1.0 CB A:SER180 4.2 41.8 1.0 CG A:ASN132 4.3 34.9 1.0 C A:SER180 4.3 47.0 1.0 N A:VAL181 4.3 45.3 1.0 O A:SER180 4.4 39.0 1.0 CA A:VAL181 4.4 33.2 1.0 O A:HOH2108 4.5 56.2 1.0 CG A:ASN182 4.6 44.7 1.0 CA A:SER180 5.0 37.4 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of Unliganded S. Aureus Thymidylate Kinase


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 Unliganded S. Aureus Thymidylate Kinase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1207 b:54.7 occ:1.00 N A:LEU187 3.4 35.3 1.0 O A:HOH2115 3.4 47.1 1.0 CA A:PRO186 3.9 34.5 1.0 CB A:PRO186 4.0 36.5 1.0 CG A:LEU187 4.1 45.0 1.0 C A:PRO186 4.1 34.8 1.0 CB A:LEU187 4.1 39.9 1.0 CA A:LEU187 4.4 41.3 1.0 CD1 A:LEU187 4.6 36.0 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of Unliganded S. Aureus Thymidylate Kinase


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 Unliganded S. Aureus Thymidylate Kinase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1208 b:54.5 occ:1.00 O A:HOH2030 2.8 43.9 1.0 O A:HOH2029 3.0 39.8 1.0 N A:ARG36 3.4 34.0 1.0 CA A:GLY39 3.5 36.9 1.0 NZ A:LYS77 3.5 34.7 1.0 OG1 A:THR35 3.6 28.6 1.0 O A:ARG36 3.7 39.9 1.0 CA A:THR35 3.7 28.0 1.0 C A:THR35 4.0 34.8 1.0 C A:GLY39 4.2 40.1 1.0 CB A:THR35 4.3 33.5 1.0 CA A:ARG36 4.3 36.7 1.0 CB A:ARG36 4.4 35.4 1.0 O A:GLY39 4.4 35.7 1.0 C A:ARG36 4.4 43.8 1.0 O A:MET34 4.5 32.1 1.0 N A:GLY39 4.5 36.4 1.0 N A:THR35 4.9 29.6 1.0 CE A:LYS77 5.0 29.8 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of Unliganded S. Aureus Thymidylate Kinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Unliganded S. Aureus Thymidylate Kinase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1209 b:68.9 occ:1.00 NZ A:LYS83 2.9 67.7 1.0 CD A:LYS83 3.5 55.4 1.0 CE A:LYS83 3.6 54.6 1.0 CG A:PRO80 3.7 41.8 1.0 O A:HOH2057 4.0 56.6 1.0 CG2 A:ILE79 4.1 24.2 1.0 CA A:PRO80 4.2 34.4 1.0 CD A:PRO80 4.3 32.0 1.0 N A:PRO80 4.3 41.3 1.0 CB A:PRO80 4.4 44.7 1.0 CG A:LYS83 4.8 40.5 1.0 C A:ILE79 4.8 35.0 1.0 O A:VAL75 4.9 38.4 1.0 CB A:ILE79 4.9 39.6 1.0 O A:HOH2060 5.0 54.4 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of Unliganded S. Aureus Thymidylate Kinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Unliganded S. Aureus Thymidylate Kinase within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1206 b:56.0 occ:1.00 O B:HOH2079 3.0 31.1 1.0 O B:HOH2066 3.2 47.0 1.0 N B:LEU187 3.2 32.0 1.0 CA B:PRO186 3.9 31.5 1.0 CB B:LEU187 3.9 43.2 1.0 C B:PRO186 4.0 37.3 1.0 CB B:PRO186 4.1 32.0 1.0 CG B:LEU187 4.1 43.2 1.0 CA B:LEU187 4.2 43.2 1.0 CD1 B:LEU187 4.6 53.5 1.0 NZ B:LYS144 4.7 64.1 1.0 N B:GLU188 4.8 42.9 1.0

M.Kotaka, B.Dhaliwal, J.Ren, C.E.Nichols, R.Angell, M.Lockyer, A.R.Hawkins, D.K.Stammers. Structures of S. Aureus Thymidylate Kinase Reveal An Atypical Active Site Configuration and An Intermediate Conformational State Upon Substrate Binding Protein Sci. V. 15 774 2006.
ISSN: ISSN 0961-8368
PubMed: 16522804
DOI: 10.1110/PS.052002406