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Fluorine in PDB 5hqy: Human Dihydrofolate Reductase Complex with Nadph and 5-Methyl-6-(2', 3',4'-Trifluorophenylthio)Thieno[2,3-D]Pyrimidine-2,4-Diamine

Enzymatic activity of Human Dihydrofolate Reductase Complex with Nadph and 5-Methyl-6-(2', 3',4'-Trifluorophenylthio)Thieno[2,3-D]Pyrimidine-2,4-Diamine

All present enzymatic activity of Human Dihydrofolate Reductase Complex with Nadph and 5-Methyl-6-(2', 3',4'-Trifluorophenylthio)Thieno[2,3-D]Pyrimidine-2,4-Diamine:
1.5.1.3;

Protein crystallography data

The structure of Human Dihydrofolate Reductase Complex with Nadph and 5-Methyl-6-(2', 3',4'-Trifluorophenylthio)Thieno[2,3-D]Pyrimidine-2,4-Diamine, PDB code: 5hqy was solved by V.Cody, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.10 / 1.46
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 86.516, 86.516, 76.647, 90.00, 90.00, 120.00
R / Rfree (%) 23.3 / 27.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Dihydrofolate Reductase Complex with Nadph and 5-Methyl-6-(2', 3',4'-Trifluorophenylthio)Thieno[2,3-D]Pyrimidine-2,4-Diamine (pdb code 5hqy). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Human Dihydrofolate Reductase Complex with Nadph and 5-Methyl-6-(2', 3',4'-Trifluorophenylthio)Thieno[2,3-D]Pyrimidine-2,4-Diamine, PDB code: 5hqy:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5hqy

Go back to Fluorine Binding Sites List in 5hqy
Fluorine binding site 1 out of 6 in the Human Dihydrofolate Reductase Complex with Nadph and 5-Methyl-6-(2', 3',4'-Trifluorophenylthio)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 Human Dihydrofolate Reductase Complex with Nadph and 5-Methyl-6-(2', 3',4'-Trifluorophenylthio)Thieno[2,3-D]Pyrimidine-2,4-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:37.0
occ:0.50
 FAF A:63Y202 0.0 37.0 0.5
CAH A:63Y203 0.5 32.2 0.5
CAS A:63Y202 1.4 38.2 0.5
CAG A:63Y203 1.6 31.8 0.5
CAQ A:63Y203 1.9 27.3 0.5
CAQ A:63Y202 2.4 40.9 0.5
CAR A:63Y202 2.4 40.2 0.5
FAE A:63Y202 2.8 47.7 0.5
CAN A:63Y203 2.8 31.9 0.5
SAK A:63Y203 2.8 27.1 0.5
CAS A:63Y203 2.9 27.9 0.5
SAK A:63Y202 3.0 43.5 0.5
CAR A:63Y203 3.2 30.7 0.5
CE1 A:PHE31 3.3 35.5 1.0
CAH A:63Y202 3.6 34.2 0.5
CAN A:63Y202 3.7 39.9 0.5
CD A:PRO61 3.8 26.4 1.0
FAD A:63Y203 3.9 33.0 0.5
CZ A:PHE31 4.0 35.2 1.0
O A:SER59 4.1 21.3 1.0
CAG A:63Y202 4.1 39.4 0.5
CD1 A:PHE31 4.2 32.0 1.0
CAT A:63Y203 4.3 20.0 0.5
FAF A:63Y203 4.3 30.1 0.5
CAT A:63Y202 4.4 29.4 0.5
FAE A:63Y203 4.4 40.0 0.5
CA A:ILE60 4.4 20.6 1.0
CG A:PRO61 4.7 30.2 1.0
FAD A:63Y202 4.8 47.3 0.5
SAL A:63Y203 4.8 24.1 0.5
C A:SER59 4.8 19.1 1.0
SAL A:63Y202 4.9 34.1 0.5
CG1 A:ILE60 4.9 24.0 1.0
N A:PRO61 4.9 25.0 1.0
CD1 A:LEU22 5.0 29.0 1.0

Fluorine binding site 2 out of 6 in 5hqy

Go back to Fluorine Binding Sites List in 5hqy
Fluorine binding site 2 out of 6 in the Human Dihydrofolate Reductase Complex with Nadph and 5-Methyl-6-(2', 3',4'-Trifluorophenylthio)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 Human Dihydrofolate Reductase Complex with Nadph and 5-Methyl-6-(2', 3',4'-Trifluorophenylthio)Thieno[2,3-D]Pyrimidine-2,4-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:47.7
occ:0.50
 FAE A:63Y202 0.0 47.7 0.5
CAR A:63Y202 1.4 40.2 0.5
CAN A:63Y202 2.4 39.9 0.5
CAS A:63Y202 2.4 38.2 0.5
CD A:PRO61 2.7 26.4 1.0
FAF A:63Y202 2.8 37.0 0.5
FAD A:63Y202 2.8 47.3 0.5
CAH A:63Y203 3.2 32.2 0.5
ND2 A:ASN64 3.4 34.2 1.0
CG A:PRO61 3.4 30.2 1.0
CAQ A:63Y202 3.7 40.9 0.5
CAG A:63Y202 3.7 39.4 0.5
SAK A:63Y203 4.0 27.1 0.5
CG2 A:ILE60 4.0 21.9 1.0
N A:PRO61 4.0 25.0 1.0
CAQ A:63Y203 4.1 27.3 0.5
CAG A:63Y203 4.1 31.8 0.5
CAH A:63Y202 4.1 34.2 0.5
CE1 A:PHE31 4.2 35.5 1.0
CG A:ASN64 4.3 37.0 1.0
CD1 A:PHE31 4.3 32.0 1.0
CB A:ASN64 4.4 36.6 1.0
CA A:ILE60 4.5 20.6 1.0
O A:HOH391 4.5 38.7 1.0
CB A:PRO61 4.6 29.8 1.0
CB A:ILE60 4.7 21.1 1.0
C A:ILE60 4.8 22.1 1.0

Fluorine binding site 3 out of 6 in 5hqy

Go back to Fluorine Binding Sites List in 5hqy
Fluorine binding site 3 out of 6 in the Human Dihydrofolate Reductase Complex with Nadph and 5-Methyl-6-(2', 3',4'-Trifluorophenylthio)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 Human Dihydrofolate Reductase Complex with Nadph and 5-Methyl-6-(2', 3',4'-Trifluorophenylthio)Thieno[2,3-D]Pyrimidine-2,4-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:47.3
occ:0.50
 FAD A:63Y202 0.0 47.3 0.5
CAN A:63Y202 1.4 39.9 0.5
CAR A:63Y202 2.4 40.2 0.5
CAG A:63Y202 2.4 39.4 0.5
FAE A:63Y202 2.8 47.7 0.5
O A:HOH391 3.1 38.7 1.0
ND2 A:ASN64 3.6 34.2 1.0
CB A:ASN64 3.6 36.6 1.0
CAH A:63Y202 3.6 34.2 0.5
CAS A:63Y202 3.7 38.2 0.5
CD2 A:LEU67 3.7 24.8 1.0
CG A:ASN64 3.7 37.0 1.0
CG2 A:ILE60 4.0 21.9 1.0
O A:HOH355 4.0 29.0 1.0
CAQ A:63Y202 4.1 40.9 0.5
O A:HOH381 4.2 28.6 1.0
SAK A:63Y203 4.2 27.1 0.5
OD1 A:ASN64 4.4 47.2 1.0
FAF A:63Y202 4.8 37.0 0.5
CD1 A:PHE31 4.8 32.0 1.0
O A:ASN64 4.8 30.6 1.0
CD A:PRO61 4.9 26.4 1.0

Fluorine binding site 4 out of 6 in 5hqy

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Fluorine binding site 4 out of 6 in the Human Dihydrofolate Reductase Complex with Nadph and 5-Methyl-6-(2', 3',4'-Trifluorophenylthio)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 Human Dihydrofolate Reductase Complex with Nadph and 5-Methyl-6-(2', 3',4'-Trifluorophenylthio)Thieno[2,3-D]Pyrimidine-2,4-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:30.1
occ:0.50
 FAF A:63Y203 0.0 30.1 0.5
CAS A:63Y203 1.6 27.9 0.5
SAK A:63Y202 1.6 43.5 0.5
CAA A:63Y202 2.2 29.5 0.5
CAT A:63Y202 2.3 29.4 0.5
CAQ A:63Y203 2.5 27.3 0.5
CAP A:63Y202 2.6 26.4 0.5
CAR A:63Y203 2.6 30.7 0.5
CAA A:63Y203 2.6 18.8 0.5
CAP A:63Y203 2.8 18.5 0.5
FAE A:63Y203 2.9 40.0 0.5
CAT A:63Y203 2.9 20.0 0.5
SAK A:63Y203 2.9 27.1 0.5
CAQ A:63Y202 3.1 40.9 0.5
C5N A:NDP201 3.6 23.4 1.0
CAH A:63Y202 3.7 34.2 0.5
C4N A:NDP201 3.7 19.4 1.0
C6N A:NDP201 3.8 20.7 1.0
CAH A:63Y203 3.8 32.2 0.5
C2N A:NDP201 3.9 18.4 1.0
C3N A:NDP201 3.9 17.9 1.0
CAN A:63Y203 3.9 31.9 0.5
N1N A:NDP201 3.9 20.3 1.0
SAL A:63Y202 3.9 34.1 0.5
C5 A:63Y202 3.9 21.4 0.5
C5 A:63Y203 3.9 19.7 0.5
CAS A:63Y202 4.1 38.2 0.5
CD2 A:LEU22 4.1 28.6 1.0
SAL A:63Y203 4.2 24.1 0.5
OG A:SER59 4.2 29.5 1.0
FAF A:63Y202 4.3 37.0 0.5
CAG A:63Y203 4.4 31.8 0.5
CG2 A:THR56 4.4 18.0 1.0
C4 A:63Y203 4.5 19.9 0.5
C4 A:63Y202 4.6 22.4 0.5
C7N A:NDP201 4.6 18.4 1.0
O2D A:NDP201 4.7 24.5 1.0
C6 A:63Y203 4.8 16.2 0.5
C1D A:NDP201 4.8 20.5 1.0
NAC A:63Y202 4.8 19.0 0.5
C6 A:63Y202 4.9 16.7 0.5
FAD A:63Y203 5.0 33.0 0.5
NAC A:63Y203 5.0 18.0 0.5
CG1 A:ILE60 5.0 24.0 1.0
O A:VAL115 5.0 21.4 1.0
C2D A:NDP201 5.0 21.9 1.0

Fluorine binding site 5 out of 6 in 5hqy

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Fluorine binding site 5 out of 6 in the Human Dihydrofolate Reductase Complex with Nadph and 5-Methyl-6-(2', 3',4'-Trifluorophenylthio)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 5 of Human Dihydrofolate Reductase Complex with Nadph and 5-Methyl-6-(2', 3',4'-Trifluorophenylthio)Thieno[2,3-D]Pyrimidine-2,4-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:40.0
occ:0.50
 FAE A:63Y203 0.0 40.0 0.5
CAR A:63Y203 1.2 30.7 0.5
CAN A:63Y203 2.2 31.9 0.5
O2D A:NDP201 2.2 24.5 1.0
CAS A:63Y203 2.2 27.9 0.5
FAD A:63Y203 2.6 33.0 0.5
FAF A:63Y203 2.9 30.1 0.5
C2D A:NDP201 3.1 21.9 1.0
OG A:SER59 3.1 29.5 1.0
CD2 A:LEU22 3.1 28.6 1.0
SAK A:63Y202 3.3 43.5 0.5
C1D A:NDP201 3.4 20.5 1.0
N1N A:NDP201 3.4 20.3 1.0
CAG A:63Y203 3.4 31.8 0.5
CAQ A:63Y203 3.5 27.3 0.5
CB A:SER59 3.6 20.0 1.0
C2N A:NDP201 3.8 18.4 1.0
CAH A:63Y203 3.9 32.2 0.5
C6N A:NDP201 4.0 20.7 1.0
CG A:LEU22 4.0 26.9 1.0
O A:HOH304 4.2 33.3 1.0
C A:ASP21 4.3 20.6 1.0
N A:LEU22 4.3 22.4 1.0
FAF A:63Y202 4.4 37.0 0.5
C3D A:NDP201 4.5 23.1 1.0
CAT A:63Y202 4.5 29.4 0.5
CA A:ASP21 4.5 19.8 1.0
O A:SER59 4.6 21.3 1.0
O A:ASP21 4.6 20.5 1.0
C3N A:NDP201 4.7 17.9 1.0
O4D A:NDP201 4.7 20.9 1.0
CAQ A:63Y202 4.7 40.9 0.5
C5N A:NDP201 4.7 23.4 1.0
O3D A:NDP201 4.8 22.3 1.0
C A:SER59 4.8 19.1 1.0
SAK A:63Y203 4.8 27.1 0.5
O A:GLY20 4.9 23.5 1.0
CA A:LEU22 4.9 24.8 1.0
CA A:SER59 4.9 18.3 1.0
CAA A:63Y202 4.9 29.5 0.5
OD1 A:ASP21 5.0 40.0 1.0
CD1 A:LEU22 5.0 29.0 1.0

Fluorine binding site 6 out of 6 in 5hqy

Go back to Fluorine Binding Sites List in 5hqy
Fluorine binding site 6 out of 6 in the Human Dihydrofolate Reductase Complex with Nadph and 5-Methyl-6-(2', 3',4'-Trifluorophenylthio)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 6 of Human Dihydrofolate Reductase Complex with Nadph and 5-Methyl-6-(2', 3',4'-Trifluorophenylthio)Thieno[2,3-D]Pyrimidine-2,4-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:33.0
occ:0.50
 FAD A:63Y203 0.0 33.0 0.5
CAN A:63Y203 1.4 31.9 0.5
CAR A:63Y203 2.4 30.7 0.5
CAG A:63Y203 2.4 31.8 0.5
FAE A:63Y203 2.6 40.0 0.5
OD1 A:ASP21 2.7 40.0 1.0
CA A:ASP21 3.1 19.8 1.0
O A:HOH342 3.3 36.4 1.0
N A:LEU22 3.4 22.4 1.0
O2D A:NDP201 3.4 24.5 1.0
O A:SER59 3.4 21.3 1.0
C A:ASP21 3.5 20.6 1.0
CG A:ASP21 3.5 36.0 1.0
CAH A:63Y203 3.6 32.2 0.5
CAS A:63Y203 3.6 27.9 0.5
O A:GLY20 3.7 23.5 1.0
CB A:SER59 3.8 20.0 1.0
CB A:ASP21 3.9 24.4 1.0
FAF A:63Y202 3.9 37.0 0.5
CG A:LEU22 4.0 26.9 1.0
CD2 A:LEU22 4.1 28.6 1.0
N A:ASP21 4.1 18.6 1.0
OG A:SER59 4.1 29.5 1.0
CAQ A:63Y203 4.1 27.3 0.5
C A:SER59 4.2 19.1 1.0
C A:GLY20 4.3 20.1 1.0
O A:ASP21 4.4 20.5 1.0
OD2 A:ASP21 4.5 42.7 1.0
CA A:SER59 4.5 18.3 1.0
CA A:LEU22 4.5 24.8 1.0
SAK A:63Y202 4.6 43.5 0.5
O A:HOH304 4.6 33.3 1.0
CB A:LEU22 4.8 23.6 1.0
C2D A:NDP201 4.8 21.9 1.0
FAF A:63Y203 5.0 30.1 0.5

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 09:58:40 2024

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