Fluorine in PDB 5fp5: Structure of Cyclin-Dependent Kinase 2 with Small-Molecule Ligand 4- Fluorobenzoic Acid (AT222) in An Alternate Binding Site.

All present enzymatic activity of Structure of Cyclin-Dependent Kinase 2 with Small-Molecule Ligand 4- Fluorobenzoic Acid (AT222) in An Alternate Binding Site.:
2.7.11.22;

The structure of Structure of Cyclin-Dependent Kinase 2 with Small-Molecule Ligand 4- Fluorobenzoic Acid (AT222) in An Alternate Binding Site., PDB code: 5fp5 was solved by H.Jhoti, R.F.Ludlow, M.O'reilly, H.K.Saini, I.J.Tickle, M.Verdonk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.01 / 2.16
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.677, 71.698, 72.382, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 25.3

The binding sites of Fluorine atom in the Structure of Cyclin-Dependent Kinase 2 with Small-Molecule Ligand 4- Fluorobenzoic Acid (AT222) in An Alternate Binding Site. (pdb code 5fp5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Cyclin-Dependent Kinase 2 with Small-Molecule Ligand 4- Fluorobenzoic Acid (AT222) in An Alternate Binding Site., PDB code: 5fp5:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Cyclin-Dependent Kinase 2 with Small-Molecule Ligand 4- Fluorobenzoic Acid (AT222) in An Alternate Binding Site.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Cyclin-Dependent Kinase 2 with Small-Molecule Ligand 4- Fluorobenzoic Acid (AT222) in An Alternate Binding Site. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1297 b:27.4 occ:0.79 FAM A:1Y61297 0.0 27.4 0.8 CBI A:1Y61297 1.4 29.5 0.8 CAO A:1Y61297 2.3 29.3 0.8 CAN A:1Y61297 2.3 31.6 0.8 H28 A:1Y61297 2.5 30.0 0.8 H27 A:1Y61297 2.5 31.4 0.8 N A:LEU83 3.4 22.8 1.0 O A:LEU83 3.4 26.5 1.0 CB A:ALA31 3.4 25.5 1.0 CAQ A:1Y61297 3.6 28.0 0.8 O A:HOH2080 3.6 31.9 1.0 CAP A:1Y61297 3.6 31.3 0.8 CD1 A:LEU134 3.7 32.8 1.0 CA A:PHE82 3.8 22.8 1.0 O A:GLU81 3.9 26.3 1.0 CD1 A:PHE82 3.9 29.0 1.0 CD1 A:ILE10 4.1 53.4 1.0 CBJ A:1Y61297 4.1 30.5 0.8 C A:PHE82 4.1 25.6 1.0 C A:LEU83 4.3 26.6 1.0 H29 A:1Y61297 4.4 27.4 0.8 H26 A:1Y61297 4.4 31.0 0.8 CA A:LEU83 4.4 22.5 1.0 CG A:PHE82 4.5 26.4 1.0 CB A:PHE82 4.5 24.3 1.0 CE1 A:PHE82 4.6 30.4 1.0 CD2 A:LEU134 4.7 36.5 1.0 CA A:ALA31 4.7 25.0 1.0 C A:GLU81 4.8 28.3 1.0 N A:PHE82 4.8 24.2 1.0 CG A:LEU134 4.9 31.2 1.0 CG2 A:ILE10 5.0 51.8 1.0

Fluorine binding site 2 out of 2 in the Structure of Cyclin-Dependent Kinase 2 with Small-Molecule Ligand 4- Fluorobenzoic Acid (AT222) in An Alternate Binding Site.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Cyclin-Dependent Kinase 2 with Small-Molecule Ligand 4- Fluorobenzoic Acid (AT222) in An Alternate Binding Site. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1298 b:43.9 occ:0.88 FAM A:1Y61298 0.0 43.9 0.9 CBI A:1Y61298 1.4 41.0 0.9 CAN A:1Y61298 2.3 38.1 0.9 CAO A:1Y61298 2.3 39.5 0.9 H28 A:1Y61298 2.5 39.9 0.9 H27 A:1Y61298 2.5 37.9 0.9 O A:HOH2116 3.3 15.3 0.5 CD A:ARG245 3.4 34.6 1.0 O A:HOH2231 3.5 37.3 1.0 CAP A:1Y61298 3.6 36.9 0.9 CAQ A:1Y61298 3.6 35.0 0.9 CBJ A:1Y61298 4.1 34.6 0.9 NE A:ARG245 4.3 30.7 1.0 H26 A:1Y61298 4.4 36.9 0.9 H29 A:1Y61298 4.4 34.6 0.9 CB A:ARG245 4.4 30.9 1.0 CG A:ARG245 4.6 31.9 1.0 CG1 A:VAL226 4.6 25.7 1.0 NH1 A:ARG245 4.8 18.6 1.0 O A:HOH2233 4.8 42.0 1.0 CZ A:ARG245 4.8 40.0 1.0 O A:HOH2235 4.9 43.4 1.0

R.F.Ludlow, M.L.Verdonk, H.K.Saini, I.J.Tickle, H.Jhoti. Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.Usa V. 112 15910 2015.
ISSN: ISSN 0027-8424
PubMed: 26655740
DOI: 10.1073/PNAS.1518946112