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Fluorine in PDB 3iro: Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Q-8 Antifolate

Enzymatic activity of Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Q-8 Antifolate

All present enzymatic activity of Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Q-8 Antifolate:
1.5.1.3; 2.1.1.45;

Protein crystallography data

The structure of Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Q-8 Antifolate, PDB code: 3iro was solved by P.Chitnumsub, J.Yuvaniyama, Y.Yuthavong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.07 / 2.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 81.544, 165.936, 84.718, 90.00, 113.41, 90.00
R / Rfree (%) 20.6 / 27.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Q-8 Antifolate (pdb code 3iro). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Q-8 Antifolate, PDB code: 3iro:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3iro

Go back to Fluorine Binding Sites List in 3iro
Fluorine binding site 1 out of 4 in the Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Q-8 Antifolate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Q-8 Antifolate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:61.1
occ:1.00
 F24 A:2CY601 0.0 61.1 1.0
C22 A:2CY601 1.4 60.9 1.0
C23 A:2CY601 2.4 60.6 1.0
C21 A:2CY601 2.4 60.6 1.0
O A:SER83 3.7 44.5 1.0
C20 A:2CY601 3.8 58.9 1.0
C18 A:2CY601 3.8 59.6 1.0
CD A:PRO85 4.0 51.2 1.0
C19 A:2CY601 4.3 59.8 1.0
C A:SER83 4.7 44.1 1.0
O17 A:2CY601 4.8 57.5 1.0
CA A:ILE84 4.8 45.9 1.0

Fluorine binding site 2 out of 4 in 3iro

Go back to Fluorine Binding Sites List in 3iro
Fluorine binding site 2 out of 4 in the Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Q-8 Antifolate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Q-8 Antifolate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:58.1
occ:1.00
 F24 B:2CY602 0.0 58.1 1.0
C22 B:2CY602 1.4 55.1 1.0
C21 B:2CY602 2.4 55.4 1.0
C23 B:2CY602 2.4 55.2 1.0
CD B:PRO85 3.4 53.0 1.0
C20 B:2CY602 3.7 55.5 1.0
C18 B:2CY602 3.7 55.8 1.0
CG B:PRO85 3.8 53.5 1.0
C19 B:2CY602 4.2 56.3 1.0
O B:SER83 4.4 47.4 1.0
CD1 B:ILE41 4.6 89.3 1.0
N B:PRO85 4.8 53.2 1.0
O17 B:2CY602 4.8 54.8 1.0

Fluorine binding site 3 out of 4 in 3iro

Go back to Fluorine Binding Sites List in 3iro
Fluorine binding site 3 out of 4 in the Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Q-8 Antifolate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Q-8 Antifolate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F603

b:53.0
occ:1.00
 F24 C:2CY603 0.0 53.0 1.0
C22 C:2CY603 1.4 50.9 1.0
C21 C:2CY603 2.4 51.1 1.0
C23 C:2CY603 2.4 49.3 1.0
CD C:PRO85 3.0 46.0 1.0
C20 C:2CY603 3.7 50.3 1.0
C18 C:2CY603 3.7 50.3 1.0
CG C:PRO85 3.8 46.4 1.0
O C:SER83 3.9 36.9 1.0
C19 C:2CY603 4.2 51.2 1.0
N C:PRO85 4.4 46.2 1.0
CA C:ILE84 4.4 41.9 1.0
O17 C:2CY603 4.8 50.5 1.0
C C:SER83 4.9 37.4 1.0
C C:ILE84 5.0 43.5 1.0

Fluorine binding site 4 out of 4 in 3iro

Go back to Fluorine Binding Sites List in 3iro
Fluorine binding site 4 out of 4 in the Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Q-8 Antifolate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Q-8 Antifolate within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F604

b:60.1
occ:1.00
 F24 D:2CY604 0.0 60.1 1.0
C22 D:2CY604 1.4 58.4 1.0
C23 D:2CY604 2.4 57.8 1.0
C21 D:2CY604 2.4 57.7 1.0
CD D:PRO85 3.1 56.4 1.0
CG D:PRO85 3.5 56.8 1.0
C20 D:2CY604 3.7 57.5 1.0
C18 D:2CY604 3.7 58.1 1.0
CD1 D:PHE88 3.8 59.4 1.0
C19 D:2CY604 4.2 58.4 1.0
CG2 D:ILE84 4.4 48.2 1.0
CE1 D:PHE88 4.4 58.1 1.0
N D:PRO85 4.5 56.2 1.0
CA D:ILE84 4.6 49.8 1.0
O D:SER83 4.7 43.7 1.0
CG D:PHE88 4.8 59.8 1.0
O17 D:2CY604 4.8 56.9 1.0
CB D:PHE88 4.9 58.2 1.0
CB D:PRO85 4.9 58.3 1.0

Reference:

P.Chitnumsub, J.Yuvaniyama, T.Vilaivan, J.Vanichtanankul, S.Kamchonwongpaisan, Y.Yuthavong. Structural Basis of Antifolate Inhibition of Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase To Be Published.
Page generated: Sun Dec 13 11:48:37 2020

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