Chlorine in PDB 5xvu: Crystal Structure of the Protein Kinase CK2 Catalytic Domain From Plasmodium Falciparum Bound to Atp

All present enzymatic activity of Crystal Structure of the Protein Kinase CK2 Catalytic Domain From Plasmodium Falciparum Bound to Atp:
2.7.11.1;

The structure of Crystal Structure of the Protein Kinase CK2 Catalytic Domain From Plasmodium Falciparum Bound to Atp, PDB code: 5xvu was solved by A.El Sahili, J.Lescar, D.Ruiz-Carrillo, J.Lin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.60 / 3.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	88.410, 123.550, 125.650, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 21.6

The binding sites of Chlorine atom in the Crystal Structure of the Protein Kinase CK2 Catalytic Domain From Plasmodium Falciparum Bound to Atp (pdb code 5xvu). 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 the Protein Kinase CK2 Catalytic Domain From Plasmodium Falciparum Bound to Atp, PDB code: 5xvu:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the Protein Kinase CK2 Catalytic Domain From Plasmodium Falciparum Bound to Atp


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 the Protein Kinase CK2 Catalytic Domain From Plasmodium Falciparum Bound to Atp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:43.4 occ:1.00 OD1 A:ASN242 2.9 68.0 1.0 NH2 A:ARG199 3.2 48.0 1.0 NE A:ARG199 3.7 33.6 1.0 CG B:PRO68 3.9 40.1 1.0 CG A:ASN242 3.9 83.3 1.0 CZ A:ARG199 3.9 51.4 1.0 N A:ASN242 4.2 44.5 1.0 CB A:ASN242 4.4 47.1 1.0 CD B:PRO68 4.6 36.7 1.0 CE1 B:TYR61 4.7 28.3 1.0 CA A:ASN242 4.8 44.0 1.0 C A:ASP241 4.8 47.8 1.0 CB B:PRO68 4.8 35.1 1.0 O A:HOH526 4.9 22.9 1.0 ND2 A:ASN242 4.9 86.8 1.0 CA A:ASP241 4.9 46.0 1.0 CD A:ARG199 5.0 30.8 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the Protein Kinase CK2 Catalytic Domain From Plasmodium Falciparum Bound to Atp


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 the Protein Kinase CK2 Catalytic Domain From Plasmodium Falciparum Bound to Atp within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:55.5 occ:1.00 OD1 B:ASN242 2.9 69.3 1.0 NH2 B:ARG199 3.1 54.4 1.0 NE B:ARG199 3.6 41.9 1.0 CZ B:ARG199 3.8 57.8 1.0 CG B:ASN242 3.9 83.7 1.0 N B:ASN242 4.0 57.2 1.0 CB B:ASN242 4.3 57.7 1.0 C B:ASP241 4.4 60.9 1.0 CA B:ASP241 4.6 59.5 1.0 CA B:ASN242 4.6 56.5 1.0 CD B:ARG199 4.9 32.9 1.0 ND2 B:ASN242 4.9 79.4 1.0 O B:HOH522 5.0 18.4 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the Protein Kinase CK2 Catalytic Domain From Plasmodium Falciparum Bound to Atp


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 the Protein Kinase CK2 Catalytic Domain From Plasmodium Falciparum Bound to Atp within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl403 b:63.3 occ:1.00 O C:HOH534 3.1 35.2 1.0 OD1 C:ASN242 3.2 76.0 1.0 NH2 C:ARG199 3.3 33.6 1.0 N C:ASN242 3.9 44.8 1.0 CG C:ASN242 4.0 78.7 1.0 NE C:ARG199 4.0 33.4 1.0 CZ C:ARG199 4.1 46.1 1.0 CB C:ASN242 4.2 48.0 1.0 C C:ASP241 4.6 49.7 1.0 CA C:ASN242 4.6 43.7 1.0 CA C:ASP241 4.6 47.9 1.0

D.Ruiz-Carrillo, J.Q.Lin, A.El Sahili, M.Wei, S.K.Sze, P.C.F.Cheung, C.Doerig, J.Lescar. The Protein Kinase CK2 Catalytic Domain From Plasmodium Falciparum: Crystal Structure, Tyrosine Kinase Activity and Inhibition. Sci Rep V. 8 7365 2018.
ISSN: ESSN 2045-2322
PubMed: 29743645
DOI: 10.1038/S41598-018-25738-5