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Chlorine in PDB 3irn: Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Cycloguanil

Enzymatic activity of Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Cycloguanil

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

Protein crystallography data

The structure of Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Cycloguanil, PDB code: 3irn 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) 44.48 / 2.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 81.345, 165.593, 84.848, 90.00, 113.36, 90.00
R / Rfree (%) 23 / 29.9

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 4 in 3irn

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Chlorine binding site 1 out of 4 in the Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Cycloguanil


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Cycloguanil within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:37.8
occ:1.00
 CL17 A:1CY601 0.0 37.8 1.0
C14 A:1CY601 1.7 34.5 1.0
C13 A:1CY601 2.7 34.5 1.0
C15 A:1CY601 2.7 34.3 1.0
CG1 A:ILE84 3.5 44.1 1.0
CD1 A:ILE84 3.6 43.5 1.0
CG2 A:THR80 3.6 20.4 1.0
C12 A:1CY601 3.9 34.4 1.0
C16 A:1CY601 4.0 34.2 1.0
CD1 A:ILE154 4.2 24.9 1.0
O A:THR80 4.3 24.6 1.0
OG A:SER83 4.4 39.6 1.0
C11 A:1CY601 4.5 34.1 1.0
C A:THR80 4.9 25.4 1.0
CB A:THR80 4.9 24.1 1.0
CB A:ILE84 5.0 43.1 1.0

Chlorine binding site 2 out of 4 in 3irn

Go back to Chlorine Binding Sites List in 3irn
Chlorine binding site 2 out of 4 in the Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Cycloguanil


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Cycloguanil within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:46.3
occ:1.00
 CL17 B:1CY602 0.0 46.3 1.0
C14 B:1CY602 1.7 44.1 1.0
C13 B:1CY602 2.7 43.4 1.0
C15 B:1CY602 2.7 43.9 1.0
CG2 B:THR80 3.3 32.3 1.0
O B:THR80 3.6 35.8 1.0
CG1 B:ILE84 3.6 41.1 1.0
C12 B:1CY602 4.0 42.8 1.0
C16 B:1CY602 4.0 43.4 1.0
CD1 B:ILE84 4.2 38.6 1.0
C B:THR80 4.5 35.9 1.0
C11 B:1CY602 4.5 43.1 1.0
CD1 B:ILE154 4.6 26.8 1.0
CB B:THR80 4.7 34.5 1.0
CB B:SER83 4.8 41.9 1.0
N B:ILE84 4.9 41.2 1.0
CA B:THR80 4.9 35.0 1.0
CB B:ILE84 5.0 41.4 1.0

Chlorine binding site 3 out of 4 in 3irn

Go back to Chlorine Binding Sites List in 3irn
Chlorine binding site 3 out of 4 in the Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Cycloguanil


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Cycloguanil within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl603

b:32.3
occ:1.00
 CL17 C:1CY603 0.0 32.3 1.0
C14 C:1CY603 1.7 31.5 1.0
C13 C:1CY603 2.7 30.5 1.0
C15 C:1CY603 2.7 31.6 1.0
CG2 C:THR80 3.5 25.7 1.0
CG1 C:ILE84 3.5 42.5 1.0
O C:THR80 3.7 27.8 1.0
CD1 C:ILE84 3.8 40.1 1.0
OG C:SER83 3.9 41.9 1.0
C12 C:1CY603 3.9 31.1 1.0
C16 C:1CY603 4.0 30.6 1.0
CD1 C:ILE154 4.4 7.7 1.0
C11 C:1CY603 4.5 31.1 1.0
C C:THR80 4.7 28.4 1.0
CD1 C:LEU91 4.9 28.8 1.0
CB C:THR80 4.9 28.4 1.0
CB C:ILE84 5.0 42.2 1.0

Chlorine binding site 4 out of 4 in 3irn

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Chlorine binding site 4 out of 4 in the Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Cycloguanil


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph and Cycloguanil within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl604

b:38.3
occ:1.00
 CL17 D:1CY604 0.0 38.3 1.0
C14 D:1CY604 1.7 37.9 1.0
C13 D:1CY604 2.7 38.4 1.0
C15 D:1CY604 2.7 36.2 1.0
CG2 D:THR80 3.4 33.1 1.0
CG1 D:ILE84 3.5 48.9 1.0
O D:THR80 3.5 37.6 1.0
CD1 D:ILE84 3.8 46.8 1.0
C12 D:1CY604 4.0 38.1 1.0
C16 D:1CY604 4.0 35.9 1.0
OG D:SER83 4.0 50.5 1.0
O D:HOH1056 4.3 14.5 1.0
C D:THR80 4.5 37.7 1.0
C11 D:1CY604 4.5 36.4 1.0
O D:HOH1075 4.6 13.0 1.0
CD1 D:ILE154 4.6 22.5 1.0
CB D:THR80 4.8 35.0 1.0
CB D:ILE84 4.9 48.2 1.0
CA D:THR80 4.9 36.4 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: Fri Jul 11 06:32:15 2025

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