Atomistry » Fluorine » PDB 5he2-5hti » 5hsr
Atomistry »
  Fluorine »
    PDB 5he2-5hti »
      5hsr »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy