Chlorine in PDB 2zi9: C4S-E247A Dck Variant of Dck in Complex with Cladribine+Adp

All present enzymatic activity of C4S-E247A Dck Variant of Dck in Complex with Cladribine+Adp:
2.7.1.74;

The structure of C4S-E247A Dck Variant of Dck in Complex with Cladribine+Adp, PDB code: 2zi9 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 / 2.51
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	56.390, 132.710, 157.470, 90.00, 90.00, 90.00
R / Rfree (%)	22.8 / 33.2

The binding sites of Chlorine atom in the C4S-E247A Dck Variant of Dck in Complex with Cladribine+Adp (pdb code 2zi9). 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-E247A Dck Variant of Dck in Complex with Cladribine+Adp, PDB code: 2zi9:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the C4S-E247A Dck Variant of Dck in Complex with Cladribine+Adp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of C4S-E247A Dck Variant of Dck in Complex with Cladribine+Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:63.8 occ:1.00 CL A:CL9401 0.0 63.8 1.0 C2 A:CL9401 1.8 60.7 1.0 N3 A:CL9401 2.7 59.6 1.0 N1 A:CL9401 2.7 61.7 1.0 SD A:MET85 3.0 65.8 1.0 CE A:MET85 3.3 63.8 1.0 NE2 A:GLN97 3.7 44.7 1.0 CD1 A:LEU141 3.7 48.1 1.0 CE2 A:PHE96 3.7 23.2 1.0 CD2 A:PHE96 3.7 24.6 1.0 OH A:TYR204 3.8 53.8 1.0 C4 A:CL9401 3.9 61.3 1.0 CB A:PHE137 4.0 41.0 1.0 C6 A:CL9401 4.0 61.5 1.0 CG A:MET85 4.2 62.5 1.0 CD2 A:PHE137 4.2 39.9 1.0 CG A:PHE137 4.3 40.9 1.0 C5 A:CL9401 4.4 61.3 1.0 O A:HOH412 4.5 28.7 1.0 CG A:LEU141 4.6 49.1 1.0 CZ A:PHE96 4.8 27.5 1.0 CD2 A:LEU141 4.8 45.3 1.0 CG A:PHE96 4.9 31.4 1.0 CD A:GLN97 5.0 46.8 1.0

Chlorine binding site 2 out of 2 in the C4S-E247A Dck Variant of Dck in Complex with Cladribine+Adp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of C4S-E247A Dck Variant of Dck in Complex with Cladribine+Adp within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:85.6 occ:1.00 CL B:CL9401 0.0 85.6 1.0 C2 B:CL9401 1.8 84.1 1.0 N3 B:CL9401 2.7 83.5 1.0 N1 B:CL9401 2.7 84.0 1.0 OE1 B:GLN97 3.1 46.6 1.0 CE B:MET85 3.2 62.9 1.0 SD B:MET85 3.5 65.2 1.0 OH B:TYR204 3.9 71.0 1.0 C4 B:CL9401 3.9 84.1 1.0 C6 B:CL9401 4.0 84.4 1.0 CD2 B:PHE137 4.0 50.9 1.0 CE2 B:PHE96 4.0 46.8 1.0 CD1 B:LEU141 4.1 60.6 1.0 CD B:GLN97 4.2 47.7 1.0 CB B:PHE137 4.2 52.8 1.0 CD2 B:PHE96 4.3 48.4 1.0 CG B:PHE137 4.5 52.5 1.0 C5 B:CL9401 4.5 84.6 1.0 CD2 B:LEU141 4.6 62.0 1.0 CG B:LEU141 4.6 61.1 1.0 NE2 B:GLN97 4.7 49.8 1.0 CE2 B:PHE137 4.9 52.4 1.0 CZ B:PHE96 4.9 48.4 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