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

Enzymatic activity of Fluorine Substituted 5-Methyl-6-(3',4'-Difluoromethoxyphenythio) Thieno[2,3-D]Pyrimidine-2,4-Diamine

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

Protein crystallography data

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

Resolution Low / High (Å) 26.72 / 1.21
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 84.609, 84.609, 78.092, 90.00, 90.00, 120.00
R / Rfree (%) 19.3 / 21.9

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 4 in 5hsr

Go back to Fluorine Binding Sites List in 5hsr
Fluorine binding site 1 out of 4 in the Fluorine Substituted 5-Methyl-6-(3',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-(3',4'-Difluoromethoxyphenythio) Thieno[2,3-D]Pyrimidine-2,4-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:28.4
occ:0.50
 FAE A:63Y202 0.0 28.4 0.5
CAR A:63Y202 1.4 20.4 0.5
CD A:PRO61 1.8 22.6 1.0
CAS A:63Y202 2.4 19.8 0.5
CAN A:63Y202 2.4 17.9 0.5
CG A:PRO61 2.7 22.2 1.0
FAD A:63Y202 2.8 23.1 0.5
CAS A:63Y203 2.8 16.6 0.5
N A:PRO61 3.1 23.2 1.0
CAQ A:63Y203 3.5 14.9 0.5
CAR A:63Y203 3.6 15.1 0.5
CA A:ILE60 3.6 17.1 1.0
CAQ A:63Y202 3.7 19.5 0.5
CAG A:63Y202 3.7 16.3 0.5
SAK A:63Y203 3.7 14.9 0.5
FAE A:63Y203 3.7 21.4 0.5
CG2 A:ILE60 3.7 17.0 1.0
CB A:PRO61 3.8 22.6 1.0
O A:HOH337 3.9 31.0 1.0
C A:ILE60 3.9 18.5 1.0
ND2 A:ASN64 3.9 24.2 1.0
CE1 A:PHE31 4.0 18.4 0.5
CAH A:63Y202 4.1 14.2 0.5
CA A:PRO61 4.2 25.4 1.0
CB A:ILE60 4.2 16.0 1.0
O A:SER59 4.2 11.2 0.5
CE1 A:PHE31 4.3 14.1 0.5
O A:SER59 4.5 13.8 0.5
CZ A:PHE31 4.5 13.4 0.5
CZ A:PHE31 4.5 17.7 0.5
CAH A:63Y203 4.5 12.7 0.5
CG1 A:ILE60 4.6 17.6 1.0
CAN A:63Y203 4.7 15.6 0.5
CD1 A:PHE31 4.7 17.0 0.5
N A:ILE60 4.7 14.9 1.0
CG A:ASN64 4.9 26.4 1.0
O A:PRO61 4.9 23.0 1.0
CD1 A:PHE31 4.9 13.6 0.5
CB A:ASN64 4.9 24.4 1.0
C A:SER59 4.9 12.3 0.5

Fluorine binding site 2 out of 4 in 5hsr

Go back to Fluorine Binding Sites List in 5hsr
Fluorine binding site 2 out of 4 in the Fluorine Substituted 5-Methyl-6-(3',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-(3',4'-Difluoromethoxyphenythio) Thieno[2,3-D]Pyrimidine-2,4-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:23.1
occ:0.50
 FAD A:63Y202 0.0 23.1 0.5
CAN A:63Y202 1.4 17.9 0.5
CAR A:63Y202 2.4 20.4 0.5
CAG A:63Y202 2.4 16.3 0.5
CZ A:PHE31 2.4 13.4 0.5
CE1 A:PHE31 2.5 14.1 0.5
FAE A:63Y202 2.8 28.4 0.5
CG2 A:ILE60 3.3 17.0 1.0
CB A:ASN64 3.3 24.4 1.0
ND2 A:ASN64 3.4 24.2 1.0
CG A:ASN64 3.6 26.4 1.0
CE2 A:PHE31 3.6 15.2 0.5
CAH A:63Y202 3.6 14.2 0.5
CAS A:63Y202 3.6 19.8 0.5
SAK A:63Y203 3.7 14.9 0.5
CD1 A:PHE31 3.7 13.6 0.5
CD A:PRO61 3.9 22.6 1.0
CD2 A:LEU67 4.1 14.9 1.0
CAQ A:63Y202 4.1 19.5 0.5
O A:HOH337 4.2 31.0 1.0
CB A:ILE60 4.5 16.0 1.0
CD2 A:PHE31 4.6 13.6 0.5
OD1 A:ASN64 4.6 30.8 1.0
CAQ A:63Y203 4.6 14.9 0.5
CG1 A:ILE60 4.6 17.6 1.0
CG A:PHE31 4.6 12.3 0.5
CAS A:63Y203 4.6 16.6 0.5
CD1 A:PHE31 4.7 17.0 0.5
CE1 A:PHE31 4.7 18.4 0.5
CG A:PRO61 4.7 22.2 1.0
N A:PRO61 4.7 23.2 1.0
OE1 A:GLN35 4.8 18.8 1.0
CA A:ILE60 4.8 17.1 1.0
CA A:ASN64 4.8 22.7 1.0

Fluorine binding site 3 out of 4 in 5hsr

Go back to Fluorine Binding Sites List in 5hsr
Fluorine binding site 3 out of 4 in the Fluorine Substituted 5-Methyl-6-(3',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 3 of Fluorine Substituted 5-Methyl-6-(3',4'-Difluoromethoxyphenythio) Thieno[2,3-D]Pyrimidine-2,4-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:21.4
occ:0.50
 FAE A:63Y203 0.0 21.4 0.5
CAR A:63Y203 1.3 15.1 0.5
CAN A:63Y203 2.3 15.6 0.5
CAS A:63Y203 2.4 16.6 0.5
FAD A:63Y203 2.6 16.5 0.5
O A:SER59 3.4 11.2 0.5
CAS A:63Y202 3.5 19.8 0.5
O A:HOH391 3.5 23.9 1.0
CAG A:63Y203 3.5 16.2 0.5
CAQ A:63Y203 3.7 14.9 0.5
OD1 A:ASP21 3.7 26.9 1.0
FAE A:63Y202 3.7 28.4 0.5
O A:SER59 3.8 13.8 0.5
CAH A:63Y203 4.0 12.7 0.5
CD A:PRO61 4.1 22.6 1.0
CAR A:63Y202 4.1 20.4 0.5
CZ A:PHE31 4.2 17.7 0.5
CG A:PRO61 4.4 22.2 1.0
CG A:LEU22 4.4 18.6 1.0
C A:SER59 4.6 12.3 0.5
CE1 A:PHE31 4.6 18.4 0.5
CAQ A:63Y202 4.6 19.5 0.5
C A:SER59 4.7 13.8 0.5
CD1 A:LEU22 4.7 24.9 1.0
N A:LEU22 4.8 13.6 1.0
CG A:ASP21 4.8 27.0 1.0
SAK A:63Y202 4.9 28.1 0.5

Fluorine binding site 4 out of 4 in 5hsr

Go back to Fluorine Binding Sites List in 5hsr
Fluorine binding site 4 out of 4 in the Fluorine Substituted 5-Methyl-6-(3',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 4 of Fluorine Substituted 5-Methyl-6-(3',4'-Difluoromethoxyphenythio) Thieno[2,3-D]Pyrimidine-2,4-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:16.5
occ:0.50
 FAD A:63Y203 0.0 16.5 0.5
CAN A:63Y203 1.4 15.6 0.5
CAR A:63Y203 2.3 15.1 0.5
CAG A:63Y203 2.4 16.2 0.5
FAE A:63Y203 2.6 21.4 0.5
O A:HOH391 3.1 23.9 1.0
O2D A:NDP201 3.1 18.1 1.0
CA A:ASP21 3.2 13.1 1.0
O A:GLY20 3.4 14.7 1.0
N A:LEU22 3.4 13.6 1.0
O A:SER59 3.4 11.2 0.5
OD1 A:ASP21 3.5 26.9 1.0
C A:ASP21 3.5 12.2 1.0
CB A:SER59 3.6 13.3 0.5
CAS A:63Y203 3.7 16.6 0.5
CAH A:63Y203 3.7 12.7 0.5
CB A:SER59 3.8 13.0 0.5
OG A:SER59 3.9 13.5 0.5
O A:SER59 3.9 13.8 0.5
N A:ASP21 4.0 12.2 1.0
C A:GLY20 4.0 11.8 1.0
CG A:LEU22 4.1 18.6 1.0
C A:SER59 4.2 12.3 0.5
CAQ A:63Y203 4.3 14.9 0.5
CG A:ASP21 4.3 27.0 1.0
CD2 A:LEU22 4.3 22.4 1.0
CB A:ASP21 4.3 18.4 1.0
O A:ASP21 4.4 13.2 1.0
OG A:SER59 4.4 13.0 0.5
C A:SER59 4.4 13.8 0.5
CA A:SER59 4.5 12.1 0.5
C2D A:NDP201 4.5 13.7 1.0
CA A:SER59 4.5 12.6 0.5
CA A:LEU22 4.5 13.2 1.0
SAK A:63Y202 4.5 28.1 0.5
CAS A:63Y202 4.6 19.8 0.5
CB A:LEU22 4.8 17.9 1.0
C1D A:NDP201 5.0 12.8 1.0

Reference:

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.
Page generated: Thu Aug 1 10:01:31 2024

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