Fluorine in PDB 5fct: Mouse Thymidylate Synthase in Ternary Complex with Fdump and Methylenetetrahydrofolate.

The structure of Mouse Thymidylate Synthase in Ternary Complex with Fdump and Methylenetetrahydrofolate., PDB code: 5fct was solved by A.Dowiercial, P.Wilk, A.Jarmula, W.Rode, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.14 / 1.55
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.224, 83.302, 68.850, 90.00, 105.43, 90.00
R / Rfree (%)	11.7 / 16.6

The binding sites of Fluorine atom in the Mouse Thymidylate Synthase in Ternary Complex with Fdump and Methylenetetrahydrofolate. (pdb code 5fct). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Mouse Thymidylate Synthase in Ternary Complex with Fdump and Methylenetetrahydrofolate., PDB code: 5fct:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Mouse Thymidylate Synthase in Ternary Complex with Fdump and Methylenetetrahydrofolate.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mouse Thymidylate Synthase in Ternary Complex with Fdump and Methylenetetrahydrofolate. within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:13.8 occ:1.00 F5 A:UFP401 0.0 13.8 1.0 C5 A:UFP401 1.4 11.6 1.0 C4 A:UFP401 2.4 10.1 1.0 C6 A:UFP401 2.5 10.6 1.0 O4 A:UFP401 2.7 11.2 1.0 C11 A:C2F402 2.8 14.5 1.0 SG A:CYS189 3.0 13.2 1.0 OH A:TYR129 3.1 19.2 1.0 N5 A:C2F402 3.2 11.6 1.0 C6 A:C2F402 3.3 12.6 1.0 O A:HOH675 3.3 12.6 1.0 CZ2 A:TRP103 3.6 11.6 1.0 N3 A:UFP401 3.6 10.2 1.0 C7 A:C2F402 3.6 10.8 1.0 CB A:CYS189 3.6 11.5 1.0 N1 A:UFP401 3.7 9.7 1.0 CH2 A:TRP103 3.7 12.0 1.0 O A:HOH618 3.7 17.5 1.0 C2 A:UFP401 4.1 9.7 1.0 CZ A:TYR129 4.2 13.8 1.0 C4A A:C2F402 4.2 10.8 1.0 CE2 A:TYR129 4.5 14.4 1.0 CD2 A:HIS190 4.6 11.3 1.0 N A:CYS189 4.6 10.0 1.0 N8 A:C2F402 4.6 11.5 1.0 O A:HOH670 4.6 17.3 1.0 CD2 A:LEU186 4.7 16.1 1.0 C9 A:C2F402 4.7 16.7 1.0 CE2 A:TRP103 4.7 10.4 1.0 CA A:CYS189 4.8 10.0 1.0 C8A A:C2F402 4.8 10.8 1.0 O A:HOH708 4.9 14.4 1.0 O4' A:UFP401 4.9 9.1 1.0 CZ3 A:TRP103 4.9 10.5 1.0 NE2 A:HIS190 4.9 12.6 1.0 C1' A:UFP401 4.9 8.4 1.0

Fluorine binding site 2 out of 2 in the Mouse Thymidylate Synthase in Ternary Complex with Fdump and Methylenetetrahydrofolate.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mouse Thymidylate Synthase in Ternary Complex with Fdump and Methylenetetrahydrofolate. within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:19.2 occ:1.00 F5 B:UFP401 0.0 19.2 1.0 C5 B:UFP401 1.4 15.2 1.0 C11 B:C2F402 2.2 18.7 0.5 C11 B:C2F402 2.2 18.7 0.5 C6 B:UFP401 2.4 14.6 1.0 C4 B:UFP401 2.4 13.4 1.0 O4 B:UFP401 2.7 15.4 1.0 SG B:CYS189 2.9 17.8 1.0 N5 B:C2F402 3.0 19.1 0.5 N5 B:C2F402 3.0 19.1 0.5 OH B:TYR129 3.1 25.7 1.0 C6 B:C2F402 3.3 19.9 0.5 C6 B:C2F402 3.3 19.8 0.5 O B:HOH616 3.3 17.9 1.0 C7 B:C2F402 3.6 19.6 0.5 C7 B:C2F402 3.6 19.6 0.5 N1 B:UFP401 3.6 13.6 1.0 N3 B:UFP401 3.7 13.0 1.0 CZ2 B:TRP103 3.7 15.2 1.0 O B:HOH545 3.7 24.2 1.0 CB B:CYS189 3.7 15.4 1.0 CH2 B:TRP103 3.8 18.6 1.0 C4A B:C2F402 4.1 17.1 0.5 C4A B:C2F402 4.1 17.1 0.5 C2 B:UFP401 4.1 12.3 1.0 CZ B:TYR129 4.2 20.4 1.0 CE2 B:TYR129 4.5 19.6 1.0 N8 B:C2F402 4.5 18.1 0.5 N8 B:C2F402 4.5 18.1 0.5 O B:HOH618 4.5 20.4 1.0 CD2 B:HIS190 4.6 15.3 1.0 N B:CYS189 4.6 13.0 1.0 CD2 B:LEU186 4.6 26.7 1.0 C9 B:C2F402 4.8 21.1 0.5 C9 B:C2F402 4.8 20.9 0.5 C8A B:C2F402 4.8 16.9 0.5 C8A B:C2F402 4.8 16.9 0.5 CA B:CYS189 4.8 12.0 1.0 CE2 B:TRP103 4.8 15.0 1.0 O4' B:UFP401 4.8 13.4 1.0 O B:HOH672 4.8 23.6 1.0 NE2 B:HIS190 4.9 17.2 1.0 C1' B:UFP401 4.9 13.6 1.0 CZ3 B:TRP103 5.0 17.0 1.0

A.Dowiercial, A.Jarmula, P.Wilk, W.Rypniewski, M.Kowalska, T.Fraczyk, J.Ciesla, W.Rode. Mouse Thymidylate Synthase Does Not Show the Inactive Conformation, Observed For the Human Enzyme Struct Chem 2016.
ISSN: ESSN 1572-9001
DOI: 10.1007/S11224-016-0840-8