Fluorine in PDB 5a14: Human CDK2 with Type II Inhibitor

All present enzymatic activity of Human CDK2 with Type II Inhibitor:
2.7.11.1; 2.7.11.22;

The structure of Human CDK2 with Type II Inhibitor, PDB code: 5a14 was solved by L.T.Alexander, J.M.Elkins, J.Kopec, O.Fedorov, P.A.Savitsky, H.Moebitz, S.W.Cowan-Jacob, M.Szklarz, A.C.W.Pike, E.P.Carpenter, T.Krojer, C.Bountra, A.M.Edwards, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.69 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.410, 67.270, 89.130, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 24

The binding sites of Fluorine atom in the Human CDK2 with Type II Inhibitor (pdb code 5a14). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Human CDK2 with Type II Inhibitor, PDB code: 5a14:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Human CDK2 with Type II Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human CDK2 with Type II Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1297 b:36.9 occ:1.00 F26 A:LQ51297 0.0 36.9 1.0 C25 A:LQ51297 1.4 35.5 1.0 F28 A:LQ51297 2.1 34.2 1.0 F27 A:LQ51297 2.2 36.9 1.0 C24 A:LQ51297 2.4 33.4 1.0 C23 A:LQ51297 3.1 32.0 1.0 CD2 A:HIS125 3.1 32.4 1.0 C30 A:LQ51297 3.2 33.0 1.0 C29 A:LQ51297 3.4 31.4 1.0 NE2 A:HIS125 3.5 31.9 1.0 O A:ALA144 3.9 27.9 1.0 C A:ALA144 3.9 29.3 1.0 C32 A:LQ51297 3.9 34.2 1.0 N31 A:LQ51297 4.1 35.4 1.0 N A:ASP145 4.2 30.8 1.0 CG A:HIS125 4.3 31.1 1.0 CA A:ALA144 4.3 28.9 1.0 CB A:ASP145 4.3 34.8 1.0 CB A:LEU143 4.4 29.2 1.0 N A:ALA144 4.4 28.3 1.0 C22 A:LQ51297 4.4 31.6 1.0 C A:LEU143 4.5 28.3 1.0 C20 A:LQ51297 4.6 32.9 1.0 CE1 A:HIS125 4.6 32.5 1.0 O A:LEU143 4.8 29.2 1.0 CA A:ASP145 4.9 33.4 1.0

Fluorine binding site 2 out of 6 in the Human CDK2 with Type II Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human CDK2 with Type II Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1297 b:36.9 occ:1.00 F27 A:LQ51297 0.0 36.9 1.0 C25 A:LQ51297 1.4 35.5 1.0 F28 A:LQ51297 2.2 34.2 1.0 F26 A:LQ51297 2.2 36.9 1.0 C24 A:LQ51297 2.4 33.4 1.0 C23 A:LQ51297 3.0 32.0 1.0 C30 A:LQ51297 3.0 33.0 1.0 C29 A:LQ51297 3.5 31.4 1.0 CD1 A:LEU58 3.5 32.6 1.0 CG2 A:ILE63 3.7 31.7 1.0 C22 A:LQ51297 4.3 31.6 1.0 N31 A:LQ51297 4.4 35.4 1.0 CB A:LEU58 4.6 32.8 1.0 CD1 A:ILE63 4.7 36.6 1.0 C20 A:LQ51297 4.7 32.9 1.0 SG A:CYS118 4.7 32.9 1.0 CG A:LEU58 4.7 32.7 1.0 C32 A:LQ51297 4.9 34.2 1.0

Fluorine binding site 3 out of 6 in the Human CDK2 with Type II Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human CDK2 with Type II Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1297 b:34.2 occ:1.00 F28 A:LQ51297 0.0 34.2 1.0 C25 A:LQ51297 1.3 35.5 1.0 F26 A:LQ51297 2.1 36.9 1.0 F27 A:LQ51297 2.2 36.9 1.0 C24 A:LQ51297 2.4 33.4 1.0 C29 A:LQ51297 2.8 31.4 1.0 O A:LEU143 3.2 29.2 1.0 CA A:ALA144 3.4 28.9 1.0 C A:LEU143 3.5 28.3 1.0 CG2 A:ILE63 3.6 31.7 1.0 N A:ALA144 3.7 28.3 1.0 C23 A:LQ51297 3.7 32.0 1.0 C A:ALA144 3.8 29.3 1.0 CG1 A:VAL64 4.0 30.6 1.0 CB A:LEU143 4.1 29.2 1.0 N A:ASP145 4.2 30.8 1.0 C20 A:LQ51297 4.2 32.9 1.0 O A:ALA144 4.3 27.9 1.0 O39 A:LQ51297 4.3 29.7 1.0 C30 A:LQ51297 4.4 33.0 1.0 CA A:LEU143 4.5 28.3 1.0 N A:VAL64 4.7 29.9 1.0 CB A:ALA144 4.7 30.3 1.0 CB A:ILE63 4.8 31.9 1.0 CD2 A:LEU55 4.8 33.5 1.0 C22 A:LQ51297 4.9 31.6 1.0 CD2 A:HIS125 5.0 32.4 1.0

Fluorine binding site 4 out of 6 in the Human CDK2 with Type II Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human CDK2 with Type II Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1298 b:44.7 occ:1.00 F26 A:LQ51298 0.0 44.7 1.0 C25 A:LQ51298 1.4 44.7 1.0 F28 A:LQ51298 2.2 42.8 1.0 F27 A:LQ51298 2.2 49.6 1.0 C24 A:LQ51298 2.5 42.4 1.0 C29 A:LQ51298 2.8 38.2 1.0 C23 A:LQ51298 3.8 41.7 1.0 CE2 A:PHE213 4.1 35.5 1.0 C20 A:LQ51298 4.2 39.4 1.0 O39 A:LQ51298 4.4 38.8 1.0 CD2 A:PHE213 4.5 34.2 1.0 C30 A:LQ51298 4.5 41.5 1.0 C22 A:LQ51298 4.9 40.9 1.0

Fluorine binding site 5 out of 6 in the Human CDK2 with Type II Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human CDK2 with Type II Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1298 b:49.6 occ:1.00 F27 A:LQ51298 0.0 49.6 1.0 C25 A:LQ51298 1.4 44.7 1.0 F26 A:LQ51298 2.2 44.7 1.0 F28 A:LQ51298 2.2 42.8 1.0 C24 A:LQ51298 2.4 42.4 1.0 C23 A:LQ51298 3.1 41.7 1.0 C30 A:LQ51298 3.1 41.5 1.0 C29 A:LQ51298 3.6 38.2 1.0 N31 A:LQ51298 4.4 42.9 1.0 C22 A:LQ51298 4.4 40.9 1.0 C32 A:LQ51298 4.7 42.5 1.0 C20 A:LQ51298 4.8 39.4 1.0

Fluorine binding site 6 out of 6 in the Human CDK2 with Type II Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human CDK2 with Type II Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1298 b:42.8 occ:1.00 F28 A:LQ51298 0.0 42.8 1.0 C25 A:LQ51298 1.4 44.7 1.0 F26 A:LQ51298 2.2 44.7 1.0 F27 A:LQ51298 2.2 49.6 1.0 C24 A:LQ51298 2.3 42.4 1.0 C23 A:LQ51298 3.1 41.7 1.0 C30 A:LQ51298 3.2 41.5 1.0 C29 A:LQ51298 3.4 38.2 1.0 C32 A:LQ51298 3.6 42.5 1.0 CH2 A:TRP243 4.0 40.3 1.0 N31 A:LQ51298 4.0 42.9 1.0 CZ2 A:TRP243 4.0 41.4 1.0 CB A:PRO241 4.2 40.0 1.0 C22 A:LQ51298 4.3 40.9 1.0 C20 A:LQ51298 4.6 39.4 1.0 CG A:PRO241 4.6 38.7 1.0 CD2 A:PHE213 4.8 34.2 1.0 CE2 A:PHE213 4.9 35.5 1.0 C21 A:LQ51298 5.0 37.6 1.0

L.T.Alexander, H.Mobitz, P.Drueckes, P.Savitsky, O.Fedorov, J.M.Elkins, C.M.Deane, S.W.Cowan-Jacob, S.Knapp. Type II Inhibitors Targeting CDK2. Acs Chem.Biol. V. 10 2116 2015.
ISSN: ISSN 1554-8929
PubMed: 26158339
DOI: 10.1021/ACSCHEMBIO.5B00398