Chlorine in PDB 3my1: Structure of CDK9/CYCLINT1 in Complex with Drb

All present enzymatic activity of Structure of CDK9/CYCLINT1 in Complex with Drb:
2.7.11.22; 2.7.11.23;

The structure of Structure of CDK9/CYCLINT1 in Complex with Drb, PDB code: 3my1 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)	38.48 / 2.80
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	173.789, 173.789, 99.221, 90.00, 90.00, 120.00
R / Rfree (%)	17.3 / 21.4

The binding sites of Chlorine atom in the Structure of CDK9/CYCLINT1 in Complex with Drb (pdb code 3my1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of CDK9/CYCLINT1 in Complex with Drb, PDB code: 3my1:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of CDK9/CYCLINT1 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 Structure of CDK9/CYCLINT1 in Complex with Drb within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl336 b:0.5 occ:1.00 CL2 A:RFZ336 0.0 0.5 1.0 C4 A:RFZ336 1.8 0.2 1.0 C3 A:RFZ336 2.8 99.0 1.0 C5 A:RFZ336 2.8 0.9 1.0 O A:CYS106 3.1 0.1 1.0 CL1 A:RFZ336 3.2 0.2 1.0 N A:CYS106 3.5 84.8 1.0 CD1 A:PHE105 3.7 93.2 1.0 CE1 A:PHE105 3.7 93.1 1.0 CD1 A:LEU156 3.8 77.4 1.0 CB A:CYS106 3.9 93.0 1.0 C A:CYS106 4.0 0.8 1.0 CA A:CYS106 4.0 91.9 1.0 C6 A:RFZ336 4.1 0.8 1.0 C2 A:RFZ336 4.1 96.2 1.0 CD1 A:ILE25 4.2 0.0 1.0 CB A:ALA46 4.5 66.8 1.0 CG A:PHE105 4.5 92.3 1.0 C A:PHE105 4.5 85.4 1.0 CZ A:PHE105 4.5 77.9 1.0 C7 A:RFZ336 4.6 0.2 1.0 CA A:PHE105 4.6 85.4 1.0 SG A:CYS106 4.8 99.8 1.0 CG A:LEU156 5.0 76.1 1.0

Chlorine binding site 2 out of 2 in the Structure of CDK9/CYCLINT1 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 Structure of CDK9/CYCLINT1 in Complex with Drb within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl336 b:0.2 occ:1.00 CL1 A:RFZ336 0.0 0.2 1.0 C3 A:RFZ336 1.8 99.0 1.0 C4 A:RFZ336 2.7 0.2 1.0 C2 A:RFZ336 2.7 96.2 1.0 O A:ASP104 2.8 85.3 1.0 CL2 A:RFZ336 3.2 0.5 1.0 CB A:PHE103 3.6 76.7 1.0 CB A:ALA46 3.7 66.8 1.0 C A:ASP104 3.7 78.3 1.0 CA A:PHE105 3.8 85.4 1.0 N A:CYS106 4.0 84.8 1.0 SG A:CYS106 4.0 99.8 1.0 C7 A:RFZ336 4.0 0.2 1.0 C5 A:RFZ336 4.0 0.9 1.0 CD1 A:LEU156 4.1 77.4 1.0 CG2 A:VAL79 4.1 77.7 1.0 C A:PHE105 4.1 85.4 1.0 N A:PHE105 4.2 82.2 1.0 CB A:CYS106 4.4 93.0 1.0 CG A:PHE103 4.5 80.0 1.0 C A:PHE103 4.5 76.3 1.0 C6 A:RFZ336 4.5 0.8 1.0 O A:HOH337 4.6 67.1 1.0 N A:ASP104 4.7 73.5 1.0 O A:PHE103 4.7 78.8 1.0 CA A:PHE103 4.8 77.8 1.0 CA A:CYS106 4.8 91.9 1.0 N A:ALA46 4.8 71.3 1.0 CA A:ASP104 4.9 69.4 1.0 CD1 A:PHE105 4.9 93.2 1.0 CA A:ALA46 4.9 72.8 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