Fluorine in PDB 7s84: Crystal Structure of CDK2 Liganded with Compound TW8972

All present enzymatic activity of Crystal Structure of CDK2 Liganded with Compound TW8972:
2.7.11.22;

The structure of Crystal Structure of CDK2 Liganded with Compound TW8972, PDB code: 7s84 was solved by L.Sun, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.20 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.19, 71.55, 72.22, 90, 90, 90
R / Rfree (%)	19.7 / 24.4

The binding sites of Fluorine atom in the Crystal Structure of CDK2 Liganded with Compound TW8972 (pdb code 7s84). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of CDK2 Liganded with Compound TW8972, PDB code: 7s84:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of CDK2 Liganded with Compound TW8972


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of CDK2 Liganded with Compound TW8972 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:43.6 occ:1.00 F07 A:8IL301 0.0 43.6 1.0 C06 A:8IL301 1.3 41.0 1.0 F08 A:8IL301 2.2 46.6 1.0 F09 A:8IL301 2.2 43.8 1.0 C05 A:8IL301 2.3 33.8 1.0 C10 A:8IL301 3.1 34.0 1.0 C04 A:8IL301 3.2 29.7 1.0 CD1 A:LEU78 3.4 40.6 1.0 CD2 A:LEU76 3.6 47.7 1.0 CD1 A:ILE52 3.8 47.0 1.0 CD1 A:ILE35 4.1 49.7 1.0 CG1 A:ILE52 4.3 47.5 1.0 CG A:LEU78 4.3 34.8 1.0 C11 A:8IL301 4.4 34.0 1.0 C03 A:8IL301 4.4 30.3 1.0 CD2 A:LEU78 4.4 33.0 1.0 CG2 A:VAL154 4.6 51.2 1.0 C12 A:8IL301 4.9 26.5 1.0 CG A:LEU76 4.9 40.5 1.0 CG2 A:ILE52 5.0 49.0 1.0 CA A:ALA149 5.0 43.5 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of CDK2 Liganded with Compound TW8972


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of CDK2 Liganded with Compound TW8972 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:46.6 occ:1.00 F08 A:8IL301 0.0 46.6 1.0 C06 A:8IL301 1.3 41.0 1.0 F07 A:8IL301 2.2 43.6 1.0 F09 A:8IL301 2.2 43.8 1.0 C05 A:8IL301 2.3 33.8 1.0 C04 A:8IL301 2.7 29.7 1.0 CE2 A:TYR15 3.4 42.1 1.0 CB A:ALA149 3.6 46.6 1.0 C10 A:8IL301 3.6 34.0 1.0 N A:ALA149 3.7 39.2 1.0 CA A:ALA149 3.7 43.5 1.0 CD2 A:TYR15 3.7 48.2 1.0 C03 A:8IL301 4.0 30.3 1.0 CD1 A:ILE35 4.2 49.7 1.0 CZ A:TYR15 4.3 44.1 1.0 C A:LEU148 4.3 41.6 1.0 CD1 A:LEU78 4.5 40.6 1.0 OH A:TYR15 4.6 48.8 1.0 N A:LEU148 4.6 33.4 1.0 O A:PHE146 4.7 31.1 1.0 C11 A:8IL301 4.7 34.0 1.0 CB A:LEU148 4.8 30.7 1.0 CG A:TYR15 4.8 54.9 1.0 CA A:LEU148 4.8 38.1 1.0 C12 A:8IL301 4.9 26.5 1.0 O25 A:8IL301 4.9 35.1 1.0 O A:LEU148 5.0 36.8 1.0 C02 A:8IL301 5.0 31.4 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of CDK2 Liganded with Compound TW8972


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of CDK2 Liganded with Compound TW8972 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:43.8 occ:1.00 F09 A:8IL301 0.0 43.8 1.0 C06 A:8IL301 1.3 41.0 1.0 F08 A:8IL301 2.2 46.6 1.0 F07 A:8IL301 2.2 43.6 1.0 C05 A:8IL301 2.4 33.8 1.0 C10 A:8IL301 2.8 34.0 1.0 CA A:ALA149 3.5 43.5 1.0 N A:ALA149 3.5 39.2 1.0 C A:LEU148 3.5 41.6 1.0 C04 A:8IL301 3.5 29.7 1.0 O A:LEU148 3.7 36.8 1.0 CB A:LEU148 3.8 30.7 1.0 CD2 A:PHE152 3.8 44.0 1.0 CB A:ALA149 4.1 46.6 1.0 CD1 A:ILE52 4.1 47.0 1.0 CG1 A:ILE52 4.2 47.5 1.0 C11 A:8IL301 4.2 34.0 1.0 CG2 A:VAL154 4.2 51.2 1.0 CA A:LEU148 4.2 38.1 1.0 CB A:PHE152 4.4 47.8 1.0 CG A:PHE152 4.5 50.0 1.0 CE2 A:PHE152 4.7 40.8 1.0 C03 A:8IL301 4.7 30.3 1.0 C A:ALA149 4.7 47.1 1.0 N A:LEU148 4.7 33.4 1.0 CB A:VAL154 4.9 50.9 1.0 C12 A:8IL301 4.9 26.5 1.0 O A:ALA149 5.0 44.1 1.0

L.Sun, E.Schonbrunn. Allosteric Inhibitors of Cyclin-Dependent Kinase 2(CKD2) Are Negatively Cooperative with Cyclin Binding As Potential Anticancer and Non-Hormonal Contraceptive Agents To Be Published.