Fluorine in PDB 4jby: Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type 1 in Complex with F-SK78

All present enzymatic activity of Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type 1 in Complex with F-SK78:
2.7.1.21;

The structure of Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type 1 in Complex with F-SK78, PDB code: 4jby was solved by L.Pernot, I.Novakovic, Y.Westermaier, R.Perozzo, S.Raic-Malic, L.Scapozza, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.08 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	113.166, 116.569, 108.309, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 21.8

The binding sites of Fluorine atom in the Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type 1 in Complex with F-SK78 (pdb code 4jby). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type 1 in Complex with F-SK78, PDB code: 4jby:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type 1 in Complex with F-SK78


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 Thymidine Kinase From Herpes Simplex Virus Type 1 in Complex with F-SK78 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:38.5 occ:1.00 F A:FSK601 0.0 38.5 1.0 C14 A:FSK601 1.4 26.7 1.0 C12 A:FSK601 2.3 23.7 1.0 C13 A:FSK601 2.9 21.8 1.0 CD1 A:ILE97 3.2 19.9 0.5 CD1 A:ILE97 3.2 19.9 0.5 CD A:ARG222 3.2 25.4 1.0 C6 A:FSK601 3.2 20.4 1.0 C11 A:FSK601 3.3 22.0 1.0 N1 A:FSK601 3.8 24.9 1.0 NE A:ARG222 3.8 21.4 1.0 C5 A:FSK601 3.9 22.0 1.0 CG1 A:ILE97 4.0 20.4 0.5 CG1 A:ILE97 4.0 20.4 0.5 O3 A:FSK601 4.2 31.3 1.0 CZ3 A:TRP88 4.3 21.1 1.0 CG A:ARG222 4.5 30.1 1.0 CB A:ARG222 4.6 25.6 1.0 CE A:MET128 4.7 17.6 1.0 CZ A:ARG222 4.7 24.1 1.0 CE3 A:TRP88 4.8 17.3 1.0 CG2 A:ILE97 4.8 22.5 0.5 CG2 A:ILE97 4.8 22.5 0.5 CH2 A:TRP88 5.0 20.9 1.0 C1 A:FSK601 5.0 22.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type 1 in Complex with F-SK78


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 Thymidine Kinase From Herpes Simplex Virus Type 1 in Complex with F-SK78 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:40.3 occ:1.00 F B:FSK401 0.0 40.3 1.0 C14 B:FSK401 1.4 33.9 1.0 C12 B:FSK401 2.3 28.4 1.0 C13 B:FSK401 3.0 27.5 1.0 C6 B:FSK401 3.1 32.3 1.0 C11 B:FSK401 3.2 25.8 1.0 CD1 B:ILE97 3.2 31.4 1.0 CD B:ARG222 3.4 35.7 1.0 N1 B:FSK401 3.7 25.7 1.0 C5 B:FSK401 3.8 26.7 1.0 CG1 B:ILE97 3.9 28.4 1.0 NE B:ARG222 4.2 32.8 1.0 O3 B:FSK401 4.2 34.1 1.0 CZ3 B:TRP88 4.3 25.9 1.0 CE B:MET128 4.6 21.1 1.0 CG B:ARG222 4.6 36.3 1.0 CG2 B:ILE97 4.6 31.6 1.0 CB B:ARG222 4.7 31.0 1.0 C1 B:FSK401 4.8 20.0 1.0 CE3 B:TRP88 4.9 25.6 1.0 C3 B:FSK401 4.9 21.4 1.0 CH2 B:TRP88 4.9 21.7 1.0 CB B:ILE97 5.0 30.5 1.0 CZ B:ARG222 5.0 30.5 1.0

L.Pernot, I.Novakovic, R.Perozzo, S.Raic-Malic, L.Scapozza. New Thymine Derivatives As HSV1-Tk Ligand For the Development of Pet Imaging Tracer To Be Published.