Fluorine in PDB 5hsu: Fluorine Substituted 5-Methyl-6-(2',4'-Difluoromethoxyphenythio) Thieno[2,3-D]Pyrimidine-2,4-Diamine

All present enzymatic activity of Fluorine Substituted 5-Methyl-6-(2',4'-Difluoromethoxyphenythio) Thieno[2,3-D]Pyrimidine-2,4-Diamine:
1.5.1.3;

The structure of Fluorine Substituted 5-Methyl-6-(2',4'-Difluoromethoxyphenythio) Thieno[2,3-D]Pyrimidine-2,4-Diamine, PDB code: 5hsu was solved by V.Cody, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.95 / 1.46
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	86.140, 86.140, 76.245, 90.00, 90.00, 120.00
R / Rfree (%)	23.1 / 25.3

The binding sites of Fluorine atom in the Fluorine Substituted 5-Methyl-6-(2',4'-Difluoromethoxyphenythio) Thieno[2,3-D]Pyrimidine-2,4-Diamine (pdb code 5hsu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Fluorine Substituted 5-Methyl-6-(2',4'-Difluoromethoxyphenythio) Thieno[2,3-D]Pyrimidine-2,4-Diamine, PDB code: 5hsu:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Fluorine Substituted 5-Methyl-6-(2',4'-Difluoromethoxyphenythio) Thieno[2,3-D]Pyrimidine-2,4-Diamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Fluorine Substituted 5-Methyl-6-(2',4'-Difluoromethoxyphenythio) Thieno[2,3-D]Pyrimidine-2,4-Diamine within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:41.8 occ:1.00 FAF A:63Y202 0.0 41.8 1.0 CAS A:63Y202 1.3 35.1 1.0 CAR A:63Y202 2.0 35.8 1.0 CAQ A:63Y202 2.6 31.9 1.0 CAA A:63Y202 2.9 29.4 1.0 CAP A:63Y202 3.2 27.6 1.0 SAK A:63Y202 3.2 33.1 1.0 CAT A:63Y202 3.2 27.4 1.0 CAN A:63Y202 3.4 36.6 1.0 CAH A:63Y202 3.6 41.3 1.0 C5N A:NDP201 3.6 24.3 1.0 C6N A:NDP201 3.7 23.8 1.0 N1N A:NDP201 3.7 22.6 1.0 C4N A:NDP201 3.8 25.4 1.0 C2N A:NDP201 3.9 22.2 1.0 C3N A:NDP201 3.9 24.1 1.0 CAG A:63Y202 4.1 40.2 1.0 OG A:SER59 4.1 20.0 0.5 CD2 A:LEU22 4.2 31.4 1.0 C5 A:63Y202 4.2 27.3 1.0 CG2 A:THR56 4.4 20.1 1.0 O2D A:NDP201 4.4 25.3 1.0 SAL A:63Y202 4.4 32.7 1.0 FAD A:63Y202 4.5 42.1 1.0 C1D A:NDP201 4.6 21.9 1.0 C7N A:NDP201 4.7 23.6 1.0 C2D A:NDP201 4.7 20.5 1.0 CG1 A:ILE60 4.8 25.5 1.0 C4 A:63Y202 4.9 29.3 1.0 CB A:SER59 5.0 16.6 0.5

Fluorine binding site 2 out of 2 in the Fluorine Substituted 5-Methyl-6-(2',4'-Difluoromethoxyphenythio) Thieno[2,3-D]Pyrimidine-2,4-Diamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Fluorine Substituted 5-Methyl-6-(2',4'-Difluoromethoxyphenythio) Thieno[2,3-D]Pyrimidine-2,4-Diamine within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:42.1 occ:1.00 FAD A:63Y202 0.0 42.1 1.0 CAN A:63Y202 1.4 36.6 1.0 CAG A:63Y202 2.4 40.2 1.0 CAR A:63Y202 2.5 35.8 1.0 OD1 A:ASP21 3.0 41.9 1.0 CA A:ASP21 3.1 24.6 1.0 O2D A:NDP201 3.2 25.3 1.0 N A:LEU22 3.3 24.8 1.0 C A:ASP21 3.4 24.1 1.0 O A:SER59 3.5 22.1 0.5 CAH A:63Y202 3.6 41.3 1.0 O A:SER59 3.7 20.1 0.5 CG A:ASP21 3.7 39.0 1.0 CB A:SER59 3.7 16.6 0.5 O A:GLY20 3.7 27.1 1.0 CAS A:63Y202 3.8 35.1 1.0 OG A:SER59 3.8 20.0 0.5 CB A:SER59 3.8 20.5 0.5 CG A:LEU22 3.9 31.8 1.0 CB A:ASP21 4.0 29.6 1.0 CD2 A:LEU22 4.0 31.4 1.0 N A:ASP21 4.1 23.3 1.0 C A:SER59 4.2 20.4 0.5 O A:ASP21 4.2 22.6 1.0 C A:SER59 4.3 20.3 0.5 C A:GLY20 4.3 22.6 1.0 CAQ A:63Y202 4.3 31.9 1.0 CA A:LEU22 4.4 26.1 1.0 FAF A:63Y202 4.5 41.8 1.0 OG A:SER59 4.5 19.2 0.5 CA A:SER59 4.5 18.4 0.5 CA A:SER59 4.6 19.9 0.5 C2D A:NDP201 4.6 20.5 1.0 CB A:LEU22 4.6 27.8 1.0 OD2 A:ASP21 4.8 44.1 1.0 CD1 A:LEU22 4.9 32.4 1.0

V.Cody, A.Gangjee. Human Dihydrofolate Reductase Ternary Complex with A Series of Fluorine Substituted 5-Methyl-6-Phenythio)Thieno[2,3-D]Pyrimidine-2,4-Diamines To Be Published.