Fluorine in PDB 5hui: 6-Substituted Pyrido[3,2-D]Pyrimidine--6-4'-Trifluoromethoxyphenyl)

All present enzymatic activity of 6-Substituted Pyrido[3,2-D]Pyrimidine--6-4'-Trifluoromethoxyphenyl):
1.5.1.3;

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

Resolution Low / High (Å)	34.09 / 1.46
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	86.518, 86.518, 76.560, 90.00, 90.00, 120.00
R / Rfree (%)	21.1 / 24.3

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

Fluorine binding site 1 out of 3 in the 6-Substituted Pyrido[3,2-D]Pyrimidine--6-4'-Trifluoromethoxyphenyl)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 6-Substituted Pyrido[3,2-D]Pyrimidine--6-4'-Trifluoromethoxyphenyl) within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:50.9 occ:1.00 FAD A:65N202 0.0 50.9 1.0 CAY A:65N202 1.4 42.6 1.0 FAE A:65N202 2.2 49.2 1.0 OAP A:65N202 2.2 36.5 1.0 FAF A:65N202 2.2 60.0 1.0 CG A:ASN64 2.7 30.4 1.0 ND2 A:ASN64 2.9 32.4 1.0 CB A:ASN64 3.1 25.6 1.0 OD1 A:ASN64 3.3 33.2 1.0 O A:HOH394 3.5 38.9 1.0 CAS A:65N202 3.6 30.4 1.0 CAG A:65N202 4.2 26.2 1.0 CD A:PRO61 4.5 25.0 1.0 CAH A:65N202 4.5 24.8 1.0 CA A:ASN64 4.6 24.5 1.0 CG A:PRO61 4.7 26.4 1.0 CG2 A:ILE60 5.0 20.0 1.0

Fluorine binding site 2 out of 3 in the 6-Substituted Pyrido[3,2-D]Pyrimidine--6-4'-Trifluoromethoxyphenyl)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of 6-Substituted Pyrido[3,2-D]Pyrimidine--6-4'-Trifluoromethoxyphenyl) within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:49.2 occ:1.00 FAE A:65N202 0.0 49.2 1.0 CAY A:65N202 1.4 42.6 1.0 OAP A:65N202 2.2 36.5 1.0 FAD A:65N202 2.2 50.9 1.0 FAF A:65N202 2.3 60.0 1.0 CAS A:65N202 2.8 30.4 1.0 O A:HOH394 2.8 38.9 1.0 CAG A:65N202 3.4 26.2 1.0 CD1 A:PHE31 3.4 24.4 1.0 CE1 A:PHE31 3.5 26.7 1.0 CAH A:65N202 3.7 24.8 1.0 CG A:PHE31 4.1 23.5 1.0 CZ A:PHE31 4.3 27.4 1.0 CAI A:65N202 4.5 25.2 1.0 CB A:PHE31 4.7 20.7 1.0 CAJ A:65N202 4.8 23.4 1.0 CD2 A:PHE31 4.8 25.5 1.0 CE2 A:PHE31 4.9 26.6 1.0 CG A:ASN64 4.9 30.4 1.0 ND2 A:ASN64 4.9 32.4 1.0

Fluorine binding site 3 out of 3 in the 6-Substituted Pyrido[3,2-D]Pyrimidine--6-4'-Trifluoromethoxyphenyl)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of 6-Substituted Pyrido[3,2-D]Pyrimidine--6-4'-Trifluoromethoxyphenyl) within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:60.0 occ:1.00 FAF A:65N202 0.0 60.0 1.0 CAY A:65N202 1.4 42.6 1.0 OAP A:65N202 2.2 36.5 1.0 FAD A:65N202 2.2 50.9 1.0 FAE A:65N202 2.3 49.2 1.0 CAG A:65N202 2.6 26.2 1.0 CAS A:65N202 2.7 30.4 1.0 O A:HOH394 2.8 38.9 1.0 O A:HOH383 3.8 22.6 1.0 CAI A:65N202 3.9 25.2 1.0 CB A:ASN64 4.0 25.6 1.0 CAH A:65N202 4.0 24.8 1.0 CD2 A:LEU67 4.1 20.2 1.0 CG A:ASN64 4.4 30.4 1.0 CG2 A:ILE60 4.7 20.0 1.0 CD1 A:PHE31 4.8 24.4 1.0 OD1 A:ASN64 4.8 33.2 1.0 ND2 A:ASN64 4.9 32.4 1.0 O A:ASN64 4.9 23.6 1.0 CAJ A:65N202 5.0 23.4 1.0

V.Cody, A.Gangjee. Human Dihydrofolate Reductase Ternary Complex with A Series of 6-Substituted Pyrido[3,2]Pyrimidine-6-(4'-Trifluoromethoxypheny)-2, 4-Diamines To Be Published.