Fluorine in PDB 1tls: Thymidylate Synthase Ternary Complex with Fdump and Methylenetetrahydrofolate

All present enzymatic activity of Thymidylate Synthase Ternary Complex with Fdump and Methylenetetrahydrofolate:
2.1.1.45;

The structure of Thymidylate Synthase Ternary Complex with Fdump and Methylenetetrahydrofolate, PDB code: 1tls was solved by D.C.Hyatt, F.Maley, W.R.Montfort, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.80 / 2.60
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	126.780, 126.780, 67.710, 90.00, 90.00, 120.00
R / Rfree (%)	18 / n/a

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

Fluorine binding site 1 out of 2 in the Thymidylate Synthase 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 Thymidylate Synthase Ternary Complex with Fdump and Methylenetetrahydrofolate within 5.0Å range: probe atom residue distance (Å) B Occ A:F265 b:18.6 occ:1.00 F5 A:UFP265 0.0 18.6 1.0 C5 A:UFP265 1.3 17.1 1.0 C11 A:C2F266 2.2 18.7 1.0 C6 A:UFP265 2.4 13.6 1.0 C4 A:UFP265 2.5 16.2 1.0 O4 A:UFP265 2.8 16.9 1.0 SG A:CYS146 3.0 8.9 1.0 OH A:TYR94 3.1 11.6 1.0 N5 A:C2F266 3.2 19.4 1.0 C6 A:C2F266 3.4 19.7 1.0 O A:HOH387 3.5 32.4 1.0 CB A:CYS146 3.7 6.3 1.0 N3 A:UFP265 3.7 15.4 1.0 N1 A:UFP265 3.8 15.5 1.0 C7 A:C2F266 3.8 17.5 1.0 CH2 A:TRP80 3.8 10.3 1.0 O A:HOH327 3.9 23.0 1.0 CZ2 A:TRP80 4.0 8.9 1.0 C4A A:C2F266 4.2 16.6 1.0 C2 A:UFP265 4.2 14.4 1.0 CZ A:TYR94 4.2 10.5 1.0 N A:CYS146 4.5 6.0 1.0 CE2 A:TYR94 4.6 9.8 1.0 N8 A:C2F266 4.7 16.1 1.0 CD2 A:HIS147 4.7 4.4 1.0 CA A:CYS146 4.7 4.2 1.0 NE2 A:HIS147 4.8 4.3 1.0 C9 A:C2F266 4.8 20.6 1.0 C8A A:C2F266 4.9 16.7 1.0 CZ3 A:TRP80 4.9 10.5 1.0 C1' A:UFP265 4.9 14.1 1.0 O4' A:UFP265 4.9 13.8 1.0 N10 A:C2F266 4.9 24.9 1.0 CD2 A:LEU143 5.0 15.5 1.0

Fluorine binding site 2 out of 2 in the Thymidylate Synthase 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 Thymidylate Synthase Ternary Complex with Fdump and Methylenetetrahydrofolate within 5.0Å range: probe atom residue distance (Å) B Occ B:F265 b:19.7 occ:1.00 F5 B:UFP265 0.0 19.7 1.0 C5 B:UFP265 1.3 18.1 1.0 C11 B:C2F266 2.3 23.0 1.0 C4 B:UFP265 2.5 17.4 1.0 C6 B:UFP265 2.5 17.5 1.0 O4 B:UFP265 2.8 20.4 1.0 SG B:CYS146 3.1 12.0 1.0 N5 B:C2F266 3.2 25.6 1.0 C6 B:C2F266 3.2 26.9 1.0 OH B:TYR94 3.4 12.2 1.0 O B:HOH357 3.4 31.0 1.0 C7 B:C2F266 3.4 24.9 1.0 CH2 B:TRP80 3.5 28.5 1.0 O B:HOH350 3.6 20.1 1.0 CZ2 B:TRP80 3.6 28.8 1.0 N3 B:UFP265 3.7 15.1 1.0 N1 B:UFP265 3.8 19.5 1.0 CB B:CYS146 3.9 9.1 1.0 C2 B:UFP265 4.3 17.1 1.0 C4A B:C2F266 4.3 23.7 1.0 N8 B:C2F266 4.4 24.5 1.0 CZ B:TYR94 4.4 11.2 1.0 C9 B:C2F266 4.6 30.3 1.0 O B:HOH459 4.7 21.6 1.0 CZ3 B:TRP80 4.7 28.2 1.0 CE2 B:TYR94 4.7 10.2 1.0 C8A B:C2F266 4.7 23.6 1.0 N B:CYS146 4.7 9.4 1.0 O4' B:UFP265 4.8 20.4 1.0 CD2 B:HIS147 4.8 12.1 1.0 CE2 B:TRP80 4.9 28.9 1.0 N10 B:C2F266 4.9 32.3 1.0 CA B:CYS146 4.9 9.2 1.0 C1' B:UFP265 5.0 19.3 1.0

D.C.Hyatt, F.Maley, W.R.Montfort. Use of Strain in A Stereospecific Catalytic Mechanism: Crystal Structures of Escherichia Coli Thymidylate Synthase Bound to Fdump and Methylenetetrahydrofolate. Biochemistry V. 36 4585 1997.
ISSN: ISSN 0006-2960
PubMed: 9109668
DOI: 10.1021/BI962936J