Chlorine in PDB 6q4k: CDK2 in Complex with FRAGLITE38

All present enzymatic activity of CDK2 in Complex with FRAGLITE38:
2.7.11.22;

The structure of CDK2 in Complex with FRAGLITE38, PDB code: 6q4k was solved by D.J.Wood, M.P.Martin, M.E.M.Noble, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.72 / 1.06
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.897, 71.265, 72.062, 90.00, 90.00, 90.00
R / Rfree (%)	14.3 / 16.2

The binding sites of Chlorine atom in the CDK2 in Complex with FRAGLITE38 (pdb code 6q4k). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the CDK2 in Complex with FRAGLITE38, PDB code: 6q4k:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the CDK2 in Complex with FRAGLITE38


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of CDK2 in Complex with FRAGLITE38 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:18.3 occ:1.00 CL1 A:HHW301 0.0 18.3 1.0 C13 A:HHW301 1.7 16.0 1.0 C14 A:HHW301 2.7 17.1 1.0 C12 A:HHW301 2.7 17.1 1.0 CA A:LEU255 3.4 11.8 1.0 N A:LEU255 3.5 12.6 1.0 C A:PRO254 3.7 13.3 1.0 CG1 A:VAL197 3.8 12.7 1.0 O A:PRO254 3.8 15.5 1.0 O A:HOH406 3.8 20.6 1.0 CG A:PRO254 3.9 17.7 1.0 CD A:PRO254 3.9 14.9 1.0 CD1 A:LEU255 3.9 12.6 1.0 C15 A:HHW301 4.0 17.4 1.0 C11 A:HHW301 4.0 17.4 1.0 CB A:LEU255 4.0 11.4 1.0 CD1 A:LEU101 4.2 18.5 1.0 N A:PRO254 4.3 14.1 1.0 O A:HOH478 4.4 39.3 1.0 C10 A:HHW301 4.5 16.0 1.0 CA A:PRO254 4.5 14.2 1.0 CG2 A:VAL197 4.5 11.1 1.0 CG A:LEU255 4.6 11.4 1.0 CB A:VAL197 4.7 10.8 1.0 CD2 A:LEU101 4.7 24.9 1.0 CB A:PRO254 4.7 17.6 1.0 C A:LEU255 4.7 11.5 1.0 CG A:LEU101 4.9 20.0 1.0

Chlorine binding site 2 out of 2 in the CDK2 in Complex with FRAGLITE38


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of CDK2 in Complex with FRAGLITE38 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:22.4 occ:1.00 CL1 A:HHW302 0.0 22.4 1.0 C13 A:HHW302 1.7 21.2 1.0 C14 A:HHW302 2.7 20.2 1.0 C12 A:HHW302 2.7 23.5 1.0 C15 A:HHW302 4.0 20.8 1.0 C11 A:HHW302 4.0 24.2 1.0 C10 A:HHW302 4.5 22.0 1.0 CG2 A:ILE209 5.0 14.3 1.0

D.J.Wood, J.D.Lopez-Fernandez, L.E.Knight, I.Al-Khawaldeh, C.Gai, S.Lin, M.P.Martin, D.C.Miller, C.Cano, J.A.Endicott, I.R.Hardcastle, M.E.M.Noble, M.J.Waring. Fraglites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem. V. 62 3741 2019.
ISSN: ISSN 0022-2623
PubMed: 30860382
DOI: 10.1021/ACS.JMEDCHEM.9B00304