Chlorine in PDB 3my5: CDK2/Cyclina in Complex with Drb

All present enzymatic activity of CDK2/Cyclina in Complex with Drb:
2.7.11.22;

The structure of CDK2/Cyclina in Complex with Drb, PDB code: 3my5 was solved by S.Baumli, L.N.Johnson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	59.53 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.260, 134.260, 148.410, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 21.9

The binding sites of Chlorine atom in the CDK2/Cyclina in Complex with Drb (pdb code 3my5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the CDK2/Cyclina in Complex with Drb, PDB code: 3my5:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the CDK2/Cyclina in Complex with Drb


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of CDK2/Cyclina in Complex with Drb within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl300 b:61.5 occ:0.89 CL2 A:RFZ300 0.0 61.5 0.9 C4 A:RFZ300 1.8 38.4 0.9 C3 A:RFZ300 2.7 40.7 0.9 C5 A:RFZ300 2.7 41.8 0.9 CL1 A:RFZ300 3.1 37.6 0.9 O A:HOH439 3.2 37.5 1.0 O A:HOH395 3.5 58.9 1.0 CG A:PHE80 3.8 24.2 1.0 CD2 A:PHE80 3.9 26.3 1.0 C6 A:RFZ300 4.0 52.9 0.9 CB A:PHE80 4.0 20.6 1.0 CD1 A:LEU134 4.0 30.8 1.0 C2 A:RFZ300 4.1 36.4 0.9 CD1 A:PHE80 4.2 21.8 1.0 CG2 A:VAL64 4.3 30.2 1.0 CE2 A:PHE80 4.3 28.7 1.0 C7 A:RFZ300 4.5 52.3 0.9 CE1 A:PHE80 4.6 21.1 1.0 CB A:ALA31 4.6 25.2 1.0 CZ A:PHE80 4.7 22.3 1.0 CB A:ALA144 4.9 16.3 1.0

Chlorine binding site 2 out of 4 in the CDK2/Cyclina in Complex with Drb


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of CDK2/Cyclina in Complex with Drb within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl300 b:37.6 occ:0.89 CL1 A:RFZ300 0.0 37.6 0.9 C3 A:RFZ300 1.8 40.7 0.9 C4 A:RFZ300 2.7 38.4 0.9 C2 A:RFZ300 2.8 36.4 0.9 O A:GLU81 2.8 27.0 1.0 CL2 A:RFZ300 3.1 61.5 0.9 CB A:ALA31 3.6 25.2 1.0 N A:LEU83 3.6 19.7 1.0 CD1 A:LEU134 3.8 30.8 1.0 C A:GLU81 3.9 25.4 1.0 CA A:PHE82 4.0 22.3 1.0 C7 A:RFZ300 4.0 52.3 0.9 C5 A:RFZ300 4.1 41.8 0.9 CB A:PHE80 4.1 20.6 1.0 CD1 A:LEU83 4.2 35.1 1.0 CG2 A:VAL64 4.2 30.2 1.0 C A:PHE82 4.2 24.4 1.0 CB A:LEU83 4.3 25.3 1.0 CG A:LEU83 4.4 32.0 1.0 N A:PHE82 4.5 25.5 1.0 C6 A:RFZ300 4.6 52.9 0.9 CA A:LEU83 4.6 26.7 1.0 O A:LEU83 4.7 29.1 1.0 CG A:PHE80 4.9 24.2 1.0 C A:PHE80 4.9 25.7 1.0 CA A:ALA31 5.0 24.2 1.0

Chlorine binding site 3 out of 4 in the CDK2/Cyclina in Complex with Drb


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of CDK2/Cyclina in Complex with Drb within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:63.7 occ:0.85 CL2 C:RFZ301 0.0 63.7 0.8 C4 C:RFZ301 1.8 66.0 0.8 C3 C:RFZ301 2.7 59.9 0.8 C5 C:RFZ301 2.8 71.8 0.8 CL1 C:RFZ301 3.0 56.4 0.8 O C:HOH349 3.3 36.8 1.0 CD1 C:LEU134 4.0 41.8 1.0 CG C:PHE80 4.0 29.3 1.0 C2 C:RFZ301 4.1 57.7 0.8 C6 C:RFZ301 4.1 75.1 0.8 CD2 C:PHE80 4.1 33.0 1.0 CB C:PHE80 4.2 25.0 1.0 CB C:ALA31 4.4 26.0 1.0 CD1 C:PHE80 4.5 21.9 1.0 CG2 C:VAL64 4.5 29.2 1.0 C7 C:RFZ301 4.6 66.8 0.8 CE2 C:PHE80 4.7 31.9 1.0 C5' C:RFZ301 4.9 90.3 0.8 CG1 C:VAL18 4.9 47.9 1.0 CE1 C:PHE80 5.0 25.2 1.0 CB C:ALA144 5.0 25.4 1.0

Chlorine binding site 4 out of 4 in the CDK2/Cyclina in Complex with Drb


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of CDK2/Cyclina in Complex with Drb within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:56.4 occ:0.85 CL1 C:RFZ301 0.0 56.4 0.8 C3 C:RFZ301 1.8 59.9 0.8 C4 C:RFZ301 2.7 66.0 0.8 C2 C:RFZ301 2.8 57.7 0.8 O C:GLU81 2.8 31.6 1.0 CL2 C:RFZ301 3.0 63.7 0.8 CB C:ALA31 3.5 26.0 1.0 N C:LEU83 3.7 33.9 1.0 CD1 C:LEU134 3.8 41.8 1.0 C C:GLU81 3.9 37.6 1.0 CA C:PHE82 3.9 36.0 1.0 C5 C:RFZ301 4.0 71.8 0.8 C7 C:RFZ301 4.1 66.8 0.8 CB C:PHE80 4.2 25.0 1.0 C C:PHE82 4.3 36.3 1.0 CD1 C:LEU83 4.3 38.0 1.0 N C:PHE82 4.4 33.6 1.0 CG2 C:VAL64 4.5 29.2 1.0 C6 C:RFZ301 4.5 75.1 0.8 CB C:LEU83 4.7 33.0 1.0 CA C:LEU83 4.7 37.4 1.0 CA C:ALA31 4.8 23.9 1.0 N C:ALA31 5.0 24.8 1.0

S.Baumli, J.A.Endicott, L.N.Johnson. Halogen Bonds Form the Basis For Selective P-Tefb Inhibition By Drb Chem.Biol. V. 17 931 2010.
ISSN: ISSN 1074-5521
PubMed: 20851342
DOI: 10.1016/J.CHEMBIOL.2010.07.012