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

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

The structure of Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type 1 in Complex with F-Ara-Edu, PDB code: 4oqm was solved by L.Pernot, A.B.Neef, Y.Westermaier, R.Perozzo, N.Luedtke, L.Scapozza, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.09 / 2.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	113.440, 115.310, 107.900, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 22

The binding sites of Fluorine atom in the Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type 1 in Complex with F-Ara-Edu (pdb code 4oqm). 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-Ara-Edu, PDB code: 4oqm:
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-Ara-Edu


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-Ara-Edu within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:25.2 occ:1.00 F15 A:FDU501 0.0 25.2 1.0 C13 A:FDU501 1.4 27.4 1.0 C09 A:FDU501 2.3 28.2 1.0 C16 A:FDU501 2.4 27.9 1.0 OH A:TYR172 2.7 20.7 1.0 N18 A:FDU501 2.8 26.5 1.0 C06 A:FDU501 2.9 29.2 1.0 CZ A:TYR172 3.0 19.6 1.0 C03 A:FDU501 3.0 29.6 1.0 CE1 A:TYR172 3.1 17.1 1.0 ND1 A:HIS58 3.1 25.7 1.0 O08 A:FDU501 3.1 25.6 1.0 C26 A:FDU501 3.2 26.0 1.0 CG A:HIS58 3.2 21.3 1.0 CB A:HIS58 3.4 24.9 1.0 O11 A:FDU501 3.6 33.7 1.0 CE1 A:HIS58 3.8 27.8 1.0 C19 A:FDU501 3.8 25.4 1.0 CD2 A:HIS58 3.9 30.8 1.0 CE2 A:TYR172 3.9 20.1 1.0 NH2 A:ARG163 4.1 28.8 1.0 CD1 A:TYR172 4.1 20.4 1.0 O01 A:FDU501 4.2 38.1 1.0 NE2 A:HIS58 4.2 31.4 1.0 C25 A:FDU501 4.2 23.1 1.0 O20 A:FDU501 4.3 25.8 1.0 O A:HOH603 4.4 23.9 1.0 CZ A:ARG163 4.6 28.3 1.0 N21 A:FDU501 4.7 26.3 1.0 CA A:HIS58 4.7 28.4 1.0 OH A:TYR101 4.8 23.8 1.0 CD2 A:TYR172 4.8 18.9 1.0 CG A:TYR172 4.8 20.2 1.0 N A:HIS58 4.9 25.3 1.0 NE A:ARG163 4.9 26.0 1.0 C23 A:FDU501 5.0 20.6 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-Ara-Edu


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-Ara-Edu within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:26.1 occ:1.00 F15 B:FDU501 0.0 26.1 1.0 C13 B:FDU501 1.4 23.2 1.0 C16 B:FDU501 2.3 22.9 1.0 C09 B:FDU501 2.4 27.4 1.0 O01 B:FDU501 2.8 38.3 1.0 N18 B:FDU501 2.8 21.1 1.0 O08 B:FDU501 2.9 26.1 1.0 OH B:TYR172 2.9 19.1 1.0 C06 B:FDU501 3.0 28.0 1.0 C26 B:FDU501 3.1 25.8 1.0 CZ B:TYR172 3.3 16.7 1.0 NH2 B:ARG163 3.3 23.3 1.0 CB B:HIS58 3.4 24.0 1.0 C03 B:FDU501 3.4 30.4 1.0 ND1 B:HIS58 3.5 25.2 1.0 CE1 B:TYR172 3.5 17.9 1.0 O11 B:FDU501 3.6 25.4 1.0 CG B:HIS58 3.7 22.1 1.0 O B:HOH610 3.8 27.3 1.0 C19 B:FDU501 3.9 18.1 1.0 CE2 B:TYR172 4.1 16.0 1.0 CZ B:ARG163 4.1 20.9 1.0 C25 B:FDU501 4.2 20.4 1.0 CA B:HIS58 4.4 26.7 1.0 O20 B:FDU501 4.4 18.9 1.0 NE B:ARG163 4.5 21.1 1.0 CE1 B:HIS58 4.5 22.9 1.0 CD1 B:TYR172 4.5 12.4 1.0 N B:HIS58 4.5 24.8 1.0 O B:HOH601 4.7 19.1 1.0 CD2 B:HIS58 4.7 26.5 1.0 OH B:TYR101 4.8 34.4 1.0 N21 B:FDU501 4.8 18.4 1.0 NH1 B:ARG163 4.9 17.4 1.0 CD2 B:TYR172 5.0 18.8 1.0

L.Pernot, A.B.Neef, Y.Westermaier, R.Perozzo, N.Luedtke, L.Scapozza. Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type 1 in Complex with F-Ara-Edu To Be Published.