Atomistry » Fluorine » PDB 3igu-3jx2 » 3iro
Atomistry »
  Fluorine »
    PDB 3igu-3jx2 »
      3iro »

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: Mon Jul 14 17:05:36 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy