Fluorine in PDB 5hve: 5-Methyl-6-(3'-Trifluromethoxyphenylthio)[2,3-D]Pyrimidine 2,4-Diamine

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

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

Resolution Low / High (Å)	34.27 / 1.46
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	85.142, 85.142, 77.423, 90.00, 90.00, 120.00
R / Rfree (%)	19.9 / 22.8

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

Fluorine binding site 1 out of 3 in the 5-Methyl-6-(3'-Trifluromethoxyphenylthio)[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 5-Methyl-6-(3'-Trifluromethoxyphenylthio)[2,3-D]Pyrimidine 2,4-Diamine within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:32.9 occ:0.50 FAD A:65Q201 0.0 32.9 0.5 CAX A:65Q201 1.3 33.1 0.5 FAF A:65Q201 2.1 33.2 0.5 FAE A:65Q201 2.1 32.4 0.5 OAM A:65Q201 2.2 27.4 0.5 O2D A:NDP202 2.4 18.4 0.5 CAQ A:65Q201 2.9 28.8 1.0 C1D A:NDP202 2.9 18.4 0.5 N A:LEU22 3.0 19.9 1.0 O A:ASP21 3.1 18.7 1.0 C A:ASP21 3.1 18.3 1.0 C2N A:NDP202 3.2 18.2 0.5 CA A:LEU22 3.2 20.6 1.0 CD2 A:LEU22 3.3 27.0 1.0 C2D A:NDP202 3.3 15.4 0.5 O A:ILE16 3.3 18.4 1.0 CAH A:65Q201 3.3 24.7 1.0 N1N A:NDP202 3.3 17.9 0.5 CAJ A:65Q201 3.9 28.7 1.0 CG A:LEU22 3.9 29.3 1.0 CA A:GLY17 4.0 14.0 1.0 O3D A:NDP202 4.0 16.1 0.5 CB A:LEU22 4.1 23.8 1.0 CA A:ASP21 4.1 19.4 1.0 O4D A:NDP202 4.2 18.1 0.5 C3N A:NDP202 4.2 15.2 0.5 C3D A:NDP202 4.3 17.3 0.5 C A:ILE16 4.4 15.4 1.0 N7N A:NDP202 4.4 13.0 0.5 C A:LEU22 4.5 19.0 1.0 N A:ASP21 4.5 17.2 1.0 CAG A:65Q201 4.5 26.5 1.0 C6N A:NDP202 4.6 17.0 0.5 CD A:PRO23 4.6 16.9 1.0 N A:GLY17 4.7 15.0 1.0 C7N A:NDP202 4.8 16.5 0.5 N A:PRO23 4.9 18.2 1.0 O A:GLY20 4.9 23.0 1.0 CAR A:65Q201 5.0 25.0 1.0 C A:GLY20 5.0 20.1 1.0

Fluorine binding site 2 out of 3 in the 5-Methyl-6-(3'-Trifluromethoxyphenylthio)[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 5-Methyl-6-(3'-Trifluromethoxyphenylthio)[2,3-D]Pyrimidine 2,4-Diamine within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:32.4 occ:0.50 FAE A:65Q201 0.0 32.4 0.5 C1D A:NDP202 0.8 18.4 0.5 CAX A:65Q201 1.4 33.1 0.5 C2D A:NDP202 1.6 15.4 0.5 N1N A:NDP202 1.6 17.9 0.5 O2D A:NDP202 1.9 18.4 0.5 FAD A:65Q201 2.1 32.9 0.5 OAM A:65Q201 2.2 27.4 0.5 FAF A:65Q201 2.2 33.2 0.5 O4D A:NDP202 2.3 18.1 0.5 C2N A:NDP202 2.3 18.2 0.5 C3D A:NDP202 2.7 17.3 0.5 C6N A:NDP202 2.8 17.0 0.5 O3D A:NDP202 3.1 16.1 0.5 C4D A:NDP202 3.1 19.6 0.5 O A:ILE16 3.4 18.4 1.0 CAQ A:65Q201 3.5 28.8 1.0 C3N A:NDP202 3.6 15.2 0.5 C5N A:NDP202 3.9 18.7 0.5 CA A:GLY17 4.0 14.0 1.0 C5D A:NDP202 4.1 28.5 1.0 O A:ASP21 4.2 18.7 1.0 C A:ILE16 4.3 15.4 1.0 C4N A:NDP202 4.3 15.9 0.5 CAJ A:65Q201 4.4 28.7 1.0 CAH A:65Q201 4.4 24.7 1.0 OG A:SER59 4.6 23.1 0.5 N A:GLY17 4.6 15.0 1.0 C A:ASP21 4.6 18.3 1.0 C7N A:NDP202 4.6 16.5 0.5 N7N A:NDP202 4.6 13.0 0.5 OG A:SER59 4.7 15.9 0.5 CB A:SER59 4.9 14.8 0.5 N A:LEU22 5.0 19.9 1.0 CB A:SER59 5.0 19.2 0.5

Fluorine binding site 3 out of 3 in the 5-Methyl-6-(3'-Trifluromethoxyphenylthio)[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 3 of 5-Methyl-6-(3'-Trifluromethoxyphenylthio)[2,3-D]Pyrimidine 2,4-Diamine within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:33.2 occ:0.50 FAF A:65Q201 0.0 33.2 0.5 CAX A:65Q201 1.3 33.1 0.5 C2N A:NDP202 1.5 18.2 0.5 FAD A:65Q201 2.1 32.9 0.5 N1N A:NDP202 2.2 17.9 0.5 C3N A:NDP202 2.2 15.2 0.5 FAE A:65Q201 2.2 32.4 0.5 OAM A:65Q201 2.3 27.4 0.5 C1D A:NDP202 2.8 18.4 0.5 C7N A:NDP202 2.9 16.5 0.5 N7N A:NDP202 3.0 13.0 0.5 CAQ A:65Q201 3.0 28.8 1.0 C4N A:NDP202 3.2 15.9 0.5 C6N A:NDP202 3.2 17.0 0.5 O A:ILE16 3.3 18.4 1.0 CAJ A:65Q201 3.3 28.7 1.0 C5N A:NDP202 3.5 18.7 0.5 O2D A:NDP202 3.5 18.4 0.5 CD2 A:LEU22 3.6 27.0 1.0 C2D A:NDP202 3.7 15.4 0.5 O7N A:NDP202 3.9 12.1 0.5 O4D A:NDP202 4.0 18.1 0.5 CAH A:65Q201 4.1 24.7 1.0 C A:ILE16 4.4 15.4 1.0 CAR A:65Q201 4.5 25.0 1.0 CG A:LEU22 4.8 29.3 1.0 CA A:LEU22 4.9 20.6 1.0 CAT A:65Q201 5.0 22.1 1.0 C3D A:NDP202 5.0 17.3 0.5

V.Cody, A.Gangjee. Human Dihydrofolate Reductase Ternary Complex with A Series of Fluorine Substituted 5-Methyl-6-(4'-Methoxyphenythio)[2,3-D]Pyrrolo-7-Ethyl-2, 4-Diamines To Be Published.