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Chlorine in PDB 3irm: Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Cycloguanil

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

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

Protein crystallography data

The structure of Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Cycloguanil, PDB code: 3irm 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) 29.97 / 2.10
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 81.436, 165.792, 84.767, 90.00, 113.40, 90.00
R / Rfree (%) 20.2 / 24.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Cycloguanil (pdb code 3irm). 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 Cycloguanil, PDB code: 3irm:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3irm

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Chlorine binding site 1 out of 4 in the Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with 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 Cycloguanil within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:36.4
occ:1.00
 CL17 A:1CY601 0.0 36.4 1.0
C14 A:1CY601 1.7 34.1 1.0
C13 A:1CY601 2.7 32.5 1.0
C15 A:1CY601 2.7 31.2 1.0
CG2 A:THR80 3.3 26.7 1.0
CG1 A:ILE84 3.6 36.6 1.0
CD1 A:ILE84 3.8 35.5 1.0
O A:THR80 3.9 28.9 1.0
C12 A:1CY601 3.9 31.1 1.0
C16 A:1CY601 4.0 31.7 1.0
OG A:SER83 4.1 40.0 1.0
C11 A:1CY601 4.5 31.2 1.0
CD1 A:ILE154 4.5 22.7 1.0
C A:THR80 4.6 28.7 1.0
CB A:THR80 4.7 27.6 1.0

Chlorine binding site 2 out of 4 in 3irm

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Chlorine binding site 2 out of 4 in the Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with 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 Cycloguanil within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:46.8
occ:1.00
 CL17 B:1CY602 0.0 46.8 1.0
C14 B:1CY602 1.7 43.0 1.0
C13 B:1CY602 2.7 41.8 1.0
C15 B:1CY602 2.7 41.7 1.0
CG2 B:THR80 3.3 34.4 1.0
CG1 B:ILE84 3.6 42.7 1.0
O B:THR80 3.6 39.0 1.0
CD1 B:ILE84 3.8 39.6 1.0
C12 B:1CY602 3.9 39.0 1.0
C16 B:1CY602 4.0 39.9 1.0
CD1 B:ILE154 4.2 29.9 1.0
NH1 B:ARG39 4.4 90.3 1.0
C B:THR80 4.5 38.7 1.0
C11 B:1CY602 4.5 40.1 1.0
CB B:THR80 4.6 36.0 1.0
CZ B:ARG39 4.7 90.3 1.0
CD B:ARG39 4.9 89.5 1.0
NE B:ARG39 4.9 90.0 1.0
CA B:THR80 4.9 37.4 1.0
CD1 B:LEU91 5.0 41.3 1.0

Chlorine binding site 3 out of 4 in 3irm

Go back to Chlorine Binding Sites List in 3irm
Chlorine binding site 3 out of 4 in the Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with 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 Cycloguanil within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl603

b:35.8
occ:1.00
 CL17 C:1CY603 0.0 35.8 1.0
C14 C:1CY603 1.7 28.5 1.0
C13 C:1CY603 2.7 27.5 1.0
C15 C:1CY603 2.7 27.8 1.0
CG1 C:ILE84 3.5 37.5 1.0
CG2 C:THR80 3.5 27.2 1.0
CD1 C:ILE84 3.7 35.3 1.0
O C:THR80 3.7 31.6 1.0
C12 C:1CY603 3.9 23.9 1.0
C16 C:1CY603 4.0 25.9 1.0
CD1 C:ILE154 4.2 23.2 1.0
OG C:SER83 4.3 38.6 1.0
C11 C:1CY603 4.5 25.6 1.0
C C:THR80 4.6 31.2 1.0
CB C:THR80 4.8 30.6 1.0
CB C:ILE84 4.9 40.2 1.0
CD1 C:LEU91 5.0 29.7 1.0

Chlorine binding site 4 out of 4 in 3irm

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Chlorine binding site 4 out of 4 in the Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with 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 Cycloguanil within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl604

b:40.3
occ:1.00
 CL17 D:1CY604 0.0 40.3 1.0
C14 D:1CY604 1.7 34.6 1.0
C13 D:1CY604 2.7 33.7 1.0
C15 D:1CY604 2.7 33.9 1.0
CG2 D:THR80 3.4 28.3 1.0
CG1 D:ILE84 3.6 40.9 1.0
O D:THR80 3.7 30.8 1.0
CD1 D:ILE84 3.9 37.5 1.0
OG D:SER83 3.9 43.9 1.0
C12 D:1CY604 3.9 31.0 1.0
C16 D:1CY604 4.0 31.1 1.0
CD1 D:ILE154 4.3 24.0 1.0
C11 D:1CY604 4.5 29.6 1.0
C D:THR80 4.5 30.9 1.0
CB D:THR80 4.7 29.0 1.0
CA D:THR80 4.9 30.2 1.0
CB D:ILE84 5.0 41.2 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: Sat Jul 20 21:50:53 2024

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