Fluorine in PDB 1pxl: Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor [4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]- (4-Trifluoromethyl-Phenyl)-Amine

The structure of Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor [4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]- (4-Trifluoromethyl-Phenyl)-Amine, PDB code: 1pxl was solved by S.Y.Wu, I.Mcnae, G.Kontopidis, S.J.Mcclue, C.Mcinnes, K.J.Stewart, S.Wang, D.I.Zheleva, H.Marriage, D.P.Lane, P.Taylor, P.M.Fischer, M.D.Walkinshaw, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	16.47 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.709, 71.575, 70.429, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 24.9

The binding sites of Fluorine atom in the Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor [4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]- (4-Trifluoromethyl-Phenyl)-Amine (pdb code 1pxl). 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 Cyclin Dependent Kinase 2 Complexed with the Inhibitor [4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]- (4-Trifluoromethyl-Phenyl)-Amine, PDB code: 1pxl:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor [4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]- (4-Trifluoromethyl-Phenyl)-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor [4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]- (4-Trifluoromethyl-Phenyl)-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:58.9 occ:0.59 F8B A:CK4500 0.0 58.9 0.6 C7B A:CK4500 1.4 58.1 0.6 F1B A:CK4500 2.3 58.1 0.6 F9B A:CK4500 2.3 58.6 0.6 C4B A:CK4500 2.4 56.1 0.6 C3B A:CK4500 2.9 55.9 0.6 O A:ILE10 3.5 78.3 1.0 C5B A:CK4500 3.7 55.6 0.6 OD2 A:ASP86 4.1 37.4 1.0 C2B A:CK4500 4.3 54.9 0.6 CE A:LYS89 4.4 64.6 1.0 C A:ILE10 4.7 77.3 1.0 C6B A:CK4500 4.8 54.4 0.6 CG A:ASP86 5.0 36.7 1.0

Fluorine binding site 2 out of 3 in the Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor [4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]- (4-Trifluoromethyl-Phenyl)-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor [4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]- (4-Trifluoromethyl-Phenyl)-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:58.1 occ:0.59 F1B A:CK4500 0.0 58.1 0.6 C7B A:CK4500 1.4 58.1 0.6 F8B A:CK4500 2.3 58.9 0.6 F9B A:CK4500 2.3 58.6 0.6 C4B A:CK4500 2.5 56.1 0.6 C5B A:CK4500 2.9 55.6 0.6 C3B A:CK4500 3.8 55.9 0.6 CE A:LYS89 3.9 64.6 1.0 CG A:LYS89 4.2 54.3 1.0 C6B A:CK4500 4.3 54.4 0.6 CD A:LYS89 4.4 62.0 1.0 O A:HOH532 4.5 43.3 1.0 CB A:LYS89 4.7 49.4 1.0 NZ A:LYS89 4.9 66.4 1.0 C2B A:CK4500 5.0 54.9 0.6

Fluorine binding site 3 out of 3 in the Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor [4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]- (4-Trifluoromethyl-Phenyl)-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Cyclin Dependent Kinase 2 Complexed with the Inhibitor [4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]- (4-Trifluoromethyl-Phenyl)-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:58.6 occ:0.59 F9B A:CK4500 0.0 58.6 0.6 C7B A:CK4500 1.4 58.1 0.6 F8B A:CK4500 2.3 58.9 0.6 F1B A:CK4500 2.3 58.1 0.6 C4B A:CK4500 2.5 56.1 0.6 OD2 A:ASP86 3.0 37.4 1.0 CE A:LYS89 3.1 64.6 1.0 C3B A:CK4500 3.3 55.9 0.6 CB A:LYS89 3.3 49.4 1.0 OD1 A:ASP86 3.4 36.0 1.0 CG A:ASP86 3.4 36.7 1.0 C5B A:CK4500 3.4 55.6 0.6 CG A:LYS89 3.5 54.3 1.0 CD A:LYS89 3.9 62.0 1.0 NZ A:LYS89 4.2 66.4 1.0 CA A:LYS89 4.5 45.7 1.0 C2B A:CK4500 4.5 54.9 0.6 N A:ASP86 4.6 36.9 1.0 C6B A:CK4500 4.7 54.4 0.6 CB A:ASP86 4.7 37.1 1.0 N A:LYS89 4.8 45.7 1.0

S.Y.Wu, I.Mcnae, G.Kontopidis, S.J.Mcclue, C.Mcinnes, K.J.Stewart, S.Wang, D.I.Zheleva, H.Marriage, D.P.Lane, P.Taylor, P.M.Fischer, M.D.Walkinshaw. Discovery of A Novel Family of Cdk Inhibitors with the Program Lidaeus: Structural Basis For Ligand-Induced Disordering of the Activation Loop Structure V. 11 399 2003.
ISSN: ISSN 0969-2126
PubMed: 12679018
DOI: 10.1016/S0969-2126(03)00060-1