Chlorine in PDB 2zia: C4S Dck Variant of Dck in Complex with Cladribine+Udp

All present enzymatic activity of C4S Dck Variant of Dck in Complex with Cladribine+Udp:
2.7.1.74;

The structure of C4S Dck Variant of Dck in Complex with Cladribine+Udp, PDB code: 2zia was solved by E.Sabini, A.Lavie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	67.760, 44.090, 94.640, 90.00, 95.71, 90.00
R / Rfree (%)	20.2 / 25

The binding sites of Chlorine atom in the C4S Dck Variant of Dck in Complex with Cladribine+Udp (pdb code 2zia). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the C4S Dck Variant of Dck in Complex with Cladribine+Udp, PDB code: 2zia:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the C4S Dck Variant of Dck in Complex with Cladribine+Udp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of C4S Dck Variant of Dck in Complex with Cladribine+Udp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:29.8 occ:1.00 CL A:CL9401 0.0 29.8 1.0 C2 A:CL9401 1.7 17.5 1.0 N3 A:CL9401 2.5 13.1 1.0 N1 A:CL9401 2.7 15.5 1.0 SD A:MET85 2.8 17.1 0.5 CE A:MET85 3.1 19.1 0.5 CE A:MET85 3.1 24.1 0.5 O A:HOH521 3.4 15.1 1.0 NE2 A:GLN97 3.5 15.8 1.0 CD1 A:LEU141 3.5 18.9 1.0 SD A:MET85 3.5 26.1 0.5 C4 A:CL9401 3.7 15.3 1.0 OH A:TYR204 3.7 18.9 1.0 C6 A:CL9401 3.9 13.8 1.0 CD2 A:PHE137 4.1 14.8 1.0 CD2 A:PHE96 4.2 13.4 1.0 CE2 A:PHE96 4.2 14.4 1.0 C5 A:CL9401 4.3 16.4 1.0 CG A:MET85 4.5 18.6 1.0 O A:HOH527 4.5 17.0 1.0 CB A:PHE137 4.5 13.4 1.0 CG A:LEU141 4.6 16.7 1.0 CD A:GLN97 4.7 15.5 1.0 CG A:PHE137 4.7 14.7 1.0 N9 A:CL9401 4.9 17.3 1.0 CD2 A:LEU141 4.9 18.2 1.0 N6 A:CL9401 4.9 15.4 1.0

Chlorine binding site 2 out of 2 in the C4S Dck Variant of Dck in Complex with Cladribine+Udp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of C4S Dck Variant of Dck in Complex with Cladribine+Udp within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:30.3 occ:1.00 CL B:CL9401 0.0 30.3 1.0 C2 B:CL9401 1.8 18.2 1.0 N1 B:CL9401 2.6 19.2 1.0 N3 B:CL9401 2.7 16.8 1.0 SD B:MET85 2.8 18.4 0.5 NE2 B:GLN97 3.2 20.3 1.0 CD1 B:LEU141 3.2 16.5 1.0 CE B:MET85 3.3 16.0 0.5 CE B:MET85 3.3 20.4 0.5 SD B:MET85 3.7 22.2 0.5 O B:HOH558 3.7 18.9 1.0 OH B:TYR204 3.7 18.1 1.0 C6 B:CL9401 3.9 18.6 1.0 C4 B:CL9401 4.0 18.4 1.0 CD2 B:PHE96 4.1 15.8 1.0 CD2 B:PHE137 4.2 13.7 1.0 CG B:LEU141 4.3 17.0 1.0 CG B:MET85 4.3 18.7 0.5 CE2 B:PHE96 4.4 15.9 1.0 C5 B:CL9401 4.4 20.3 1.0 CD B:GLN97 4.5 19.9 1.0 CG B:MET85 4.5 17.9 0.5 O B:HOH542 4.5 25.5 1.0 CB B:PHE137 4.5 12.5 1.0 CD2 B:LEU141 4.6 20.6 1.0 CG B:PHE137 4.7 14.4 1.0 N6 B:CL9401 4.9 20.1 1.0 CG B:PHE96 5.0 13.7 1.0

E.Sabini, S.Hazra, M.Konrad, A.Lavie. Elucidation of Different Binding Modes of Purine Nucleosides to Human Deoxycytidine Kinase J.Med.Chem. V. 51 4219 2008.
ISSN: ISSN 0022-2623
PubMed: 18570408
DOI: 10.1021/JM800134T