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

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

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

Resolution Low / High (Å)	34.26 / 1.46
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	84.507, 84.507, 77.548, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 22.7

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

Fluorine binding site 1 out of 3 in the Fluorine Substituted 5-Methyl-6-(4'-Trifluoromethoxyphenythio) 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-(4'-Trifluoromethoxyphenythio) Thieno[2,3-D]Pyrimidine-2,4-Diamine within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:57.4 occ:1.00 FAD A:64J202 0.0 57.4 1.0 CAX A:64J202 1.3 55.7 1.0 OAM A:64J202 2.2 47.3 1.0 FAF A:64J202 2.3 41.3 1.0 FAE A:64J202 2.4 59.0 1.0 O A:HOH419 3.1 40.5 1.0 CG A:ASN64 3.2 34.2 1.0 OD1 A:ASN64 3.2 46.2 1.0 ND2 A:ASN64 3.3 36.0 1.0 CAQ A:64J202 3.4 42.5 1.0 CB A:ASN64 4.0 31.1 1.0 CAG A:64J202 4.2 43.4 1.0 CAH A:64J202 4.3 46.0 1.0 O A:HOH377 4.6 21.2 1.0

Fluorine binding site 2 out of 3 in the Fluorine Substituted 5-Methyl-6-(4'-Trifluoromethoxyphenythio) 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-(4'-Trifluoromethoxyphenythio) Thieno[2,3-D]Pyrimidine-2,4-Diamine within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:59.0 occ:1.00 FAE A:64J202 0.0 59.0 1.0 CAX A:64J202 1.6 55.7 1.0 FAD A:64J202 2.4 57.4 1.0 OAM A:64J202 2.5 47.3 1.0 FAF A:64J202 2.7 41.3 1.0 CAG A:64J202 3.0 43.4 1.0 ND2 A:ASN64 3.0 36.0 1.0 CAQ A:64J202 3.0 42.5 1.0 O A:HOH419 3.4 40.5 1.0 CG A:ASN64 3.7 34.2 1.0 CAI A:64J202 4.1 30.7 1.0 CAH A:64J202 4.2 46.0 1.0 CD1 A:PHE31 4.2 23.8 1.0 OD1 A:ASN64 4.2 46.2 1.0 CG A:PHE31 4.3 21.0 1.0 CE1 A:PHE31 4.6 24.7 1.0 CB A:PHE31 4.6 19.7 1.0 CB A:ASN64 4.6 31.1 1.0 CD2 A:PHE31 4.8 26.6 1.0

Fluorine binding site 3 out of 3 in the Fluorine Substituted 5-Methyl-6-(4'-Trifluoromethoxyphenythio) 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 3 of Fluorine Substituted 5-Methyl-6-(4'-Trifluoromethoxyphenythio) Thieno[2,3-D]Pyrimidine-2,4-Diamine within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:41.3 occ:1.00 FAF A:64J202 0.0 41.3 1.0 CAX A:64J202 1.6 55.7 1.0 FAD A:64J202 2.3 57.4 1.0 O A:HOH419 2.5 40.5 1.0 OAM A:64J202 2.6 47.3 1.0 FAE A:64J202 2.7 59.0 1.0 CAQ A:64J202 3.0 42.5 1.0 CAH A:64J202 3.3 46.0 1.0 CB A:PHE31 3.6 19.7 1.0 O A:HOH377 3.8 21.2 1.0 CD1 A:PHE31 3.9 23.8 1.0 CAG A:64J202 3.9 43.4 1.0 CG A:PHE31 4.0 21.0 1.0 O A:PHE31 4.1 16.7 1.0 C A:PHE31 4.4 16.4 1.0 CAJ A:64J202 4.4 31.2 1.0 CA A:PHE31 4.4 17.4 1.0 CAI A:64J202 4.8 30.7 1.0 CB A:GLN35 4.9 17.9 1.0 CE1 A:PHE31 4.9 24.7 1.0 ND2 A:ASN64 5.0 36.0 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.