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

Enzymatic activity of 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;

Protein crystallography data

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

Fluorine Binding Sites:

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 5hsu

Go back to Fluorine Binding Sites List in 5hsu
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 5hsu

Go back to Fluorine Binding Sites List in 5hsu
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

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: Sun Dec 13 12:23:56 2020

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