Fluorine in PDB 4y72: Human CDK1/CYCLINB1/CKS2 with Inhibitor

All present enzymatic activity of Human CDK1/CYCLINB1/CKS2 with Inhibitor:
2.7.11.22; 2.7.11.23;

The structure of Human CDK1/CYCLINB1/CKS2 with Inhibitor, PDB code: 4y72 was solved by N.R.Brown, S.Korolchuk, M.P.Martin, W.Stanley, R.Moukhametzianov, M.E.M.Noble, J.A.Endicott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.00 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.166, 68.646, 166.771, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 25.2

The binding sites of Fluorine atom in the Human CDK1/CYCLINB1/CKS2 with Inhibitor (pdb code 4y72). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Human CDK1/CYCLINB1/CKS2 with Inhibitor, PDB code: 4y72:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Human CDK1/CYCLINB1/CKS2 with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human CDK1/CYCLINB1/CKS2 with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:49.6 occ:1.00 F1 A:LZ9301 0.0 49.6 1.0 C2 A:LZ9301 1.4 49.2 1.0 C26 A:LZ9301 2.3 51.6 1.0 C3 A:LZ9301 2.3 48.8 1.0 CD A:LYS89 3.2 55.0 1.0 CE A:LYS89 3.5 57.0 1.0 C4 A:LZ9301 3.6 49.2 1.0 C25 A:LZ9301 3.6 49.4 1.0 C5 A:LZ9301 4.1 46.7 1.0 OD1 A:ASP86 4.3 53.4 1.0 O A:SER84 4.3 49.2 1.0 NZ A:LYS89 4.3 58.2 1.0 CA A:MET85 4.5 48.2 1.0 CG A:LYS89 4.7 55.2 1.0 CG2 A:ILE10 4.8 55.5 1.0 CB A:ILE10 4.8 54.2 1.0 N A:ASP86 5.0 47.0 1.0

Fluorine binding site 2 out of 3 in the Human CDK1/CYCLINB1/CKS2 with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human CDK1/CYCLINB1/CKS2 with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:33.3 occ:1.00 F19 A:LZ9301 0.0 33.3 1.0 C18 A:LZ9301 1.3 32.3 1.0 C17 A:LZ9301 2.3 31.9 1.0 C20 A:LZ9301 2.3 33.3 1.0 C15 A:LZ9301 2.8 34.4 1.0 O16 A:LZ9301 2.9 37.2 1.0 O A:HOH445 3.1 40.5 1.0 CG A:LYS33 3.4 50.4 1.0 O A:HOH444 3.5 57.7 1.0 C23 A:LZ9301 3.6 33.2 1.0 C21 A:LZ9301 3.6 31.5 1.0 CD A:LYS33 3.6 51.4 1.0 CG2 A:VAL18 3.7 41.4 1.0 CB A:LYS33 3.7 48.1 1.0 N14 A:LZ9301 3.8 34.4 1.0 CE2 A:PHE80 4.1 32.8 1.0 C22 A:LZ9301 4.1 33.0 1.0 CE A:LYS33 4.3 54.9 1.0 CD2 A:PHE80 4.6 33.1 1.0 F24 A:LZ9301 4.7 37.5 1.0 CG1 A:VAL18 4.7 39.6 1.0 CZ A:PHE80 4.7 31.8 1.0 CB A:VAL18 4.9 41.5 1.0 CA A:LYS33 4.9 48.3 1.0 C13 A:LZ9301 4.9 34.7 1.0

Fluorine binding site 3 out of 3 in the Human CDK1/CYCLINB1/CKS2 with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human CDK1/CYCLINB1/CKS2 with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:37.5 occ:1.00 F24 A:LZ9301 0.0 37.5 1.0 C23 A:LZ9301 1.3 33.2 1.0 C17 A:LZ9301 2.3 31.9 1.0 C22 A:LZ9301 2.3 33.0 1.0 C15 A:LZ9301 2.8 34.4 1.0 N14 A:LZ9301 2.9 34.4 1.0 CD2 A:LEU135 3.4 37.9 1.0 O A:HOH481 3.4 44.2 1.0 C18 A:LZ9301 3.6 32.3 1.0 C21 A:LZ9301 3.6 31.5 1.0 CB A:ALA145 3.8 34.4 1.0 O16 A:LZ9301 3.8 37.2 1.0 O8 A:LZ9301 3.8 39.3 1.0 O A:GLN132 3.9 40.7 0.5 O A:GLN132 3.9 40.6 0.5 O A:HOH456 3.9 46.0 1.0 CG A:LEU135 3.9 36.7 1.0 C13 A:LZ9301 4.0 34.7 1.0 CD1 A:LEU135 4.0 36.3 1.0 C20 A:LZ9301 4.1 33.3 1.0 C7 A:LZ9301 4.4 39.7 1.0 C9 A:LZ9301 4.5 36.9 1.0 F19 A:LZ9301 4.7 33.3 1.0 CA A:ASN133 4.7 38.1 1.0 C A:GLN132 4.9 39.9 0.5 C A:GLN132 4.9 39.8 0.5 O A:ASN133 5.0 34.6 1.0 C A:ASN133 5.0 35.8 1.0 CB A:ASP146 5.0 36.8 1.0

N.R.Brown, S.Korolchuk, M.P.Martin, W.A.Stanley, R.Moukhametzianov, M.E.Noble, J.A.Endicott. CDK1 Structures Reveal Conserved and Unique Features of the Essential Cell Cycle Cdk. Nat Commun V. 6 6769 2015.
ISSN: ESSN 2041-1723
PubMed: 25864384
DOI: 10.1038/NCOMMS7769