Chlorine in PDB 6gub: CDK2/Cyclina in Complex with Flavopiridol

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

The structure of CDK2/Cyclina in Complex with Flavopiridol, PDB code: 6gub was solved by D.J.Wood, S.Korolchuk, N.J.Tatum, L.Z.Wang, J.A.Endicott, M.E.M.Noble, M.P.Martin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	101.04 / 2.52
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.184, 136.224, 149.973, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 23.8

The binding sites of Chlorine atom in the CDK2/Cyclina in Complex with Flavopiridol (pdb code 6gub). 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/Cyclina in Complex with Flavopiridol, PDB code: 6gub:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the CDK2/Cyclina in Complex with Flavopiridol


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 Flavopiridol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:70.3 occ:1.00 CL1 A:F9Z301 0.0 70.3 1.0 C18 A:F9Z301 1.7 43.7 1.0 C17 A:F9Z301 2.6 43.5 1.0 C13 A:F9Z301 2.7 37.2 1.0 O4 A:F9Z301 2.8 26.1 1.0 C12 A:F9Z301 3.1 29.9 1.0 CB A:VAL18 3.8 33.6 1.0 CG2 A:VAL18 3.9 36.5 1.0 C16 A:F9Z301 3.9 43.6 1.0 C14 A:F9Z301 4.0 40.6 1.0 CG1 A:VAL18 4.0 33.6 1.0 C4 A:F9Z301 4.0 27.1 1.0 C19 A:F9Z301 4.0 25.5 1.0 O A:HOH401 4.2 30.0 1.0 C3 A:F9Z301 4.2 27.5 1.0 CD1 A:ILE10 4.3 34.4 1.0 C2 A:F9Z301 4.3 29.1 1.0 CG1 A:ILE10 4.3 34.5 1.0 C11 A:F9Z301 4.4 25.9 1.0 CA A:GLY11 4.4 32.1 1.0 O A:ILE10 4.4 33.4 1.0 C15 A:F9Z301 4.4 43.8 1.0 C5 A:F9Z301 4.5 25.1 1.0 OH A:TYR15 4.6 30.5 1.0 N A:GLY11 4.6 29.4 1.0 C A:ILE10 4.6 30.6 1.0 C21 A:F9Z301 4.8 27.8 1.0

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


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 Flavopiridol within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:71.1 occ:1.00 CL1 C:F9Z301 0.0 71.1 1.0 C18 C:F9Z301 1.7 52.1 1.0 C17 C:F9Z301 2.7 47.4 1.0 C13 C:F9Z301 2.7 46.6 1.0 O4 C:F9Z301 2.8 39.8 1.0 C12 C:F9Z301 3.1 39.5 1.0 CB C:VAL18 3.8 37.7 1.0 CG2 C:VAL18 3.9 39.1 1.0 C16 C:F9Z301 3.9 49.6 1.0 CG1 C:VAL18 4.0 35.8 1.0 C4 C:F9Z301 4.0 34.2 1.0 C14 C:F9Z301 4.0 48.0 1.0 C19 C:F9Z301 4.0 34.2 1.0 CG1 C:ILE10 4.1 43.3 1.0 O C:HOH402 4.2 32.9 1.0 O C:ILE10 4.3 48.1 1.0 CD1 C:ILE10 4.3 43.6 1.0 C11 C:F9Z301 4.4 36.8 1.0 C3 C:F9Z301 4.4 33.2 1.0 CA C:GLY11 4.4 39.5 1.0 C15 C:F9Z301 4.5 47.8 1.0 C5 C:F9Z301 4.5 34.5 1.0 C2 C:F9Z301 4.5 31.5 1.0 C C:ILE10 4.5 40.3 1.0 N C:GLY11 4.6 39.9 1.0 OH C:TYR15 4.8 40.7 1.0 C21 C:F9Z301 4.8 33.0 1.0 CB C:ILE10 4.9 44.0 1.0

D.J.Wood, S.Korolchuk, N.J.Tatum, L.Z.Wang, J.A.Endicott, M.E.M.Noble, M.P.Martin. Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest A Mechanism For Achieving Selective Cdk Inhibition. Cell Chem Biol V. 26 121 2019.
ISSN: ESSN 2451-9448
PubMed: 30472117
DOI: 10.1016/J.CHEMBIOL.2018.10.015