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Chlorine in PDB 3inv: Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph, Dump and C-448 Antifolate

Enzymatic activity of Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph, Dump and C-448 Antifolate

All present enzymatic activity of Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph, Dump and C-448 Antifolate:
1.5.1.3; 2.1.1.45;

Protein crystallography data

The structure of Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph, Dump and C-448 Antifolate, PDB code: 3inv 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) 46.94 / 2.37
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 93.881, 136.900, 167.824, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 24.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph, Dump and C-448 Antifolate (pdb code 3inv). 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, Dump and C-448 Antifolate, PDB code: 3inv:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3inv

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Chlorine binding site 1 out of 4 in the Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph, Dump and C-448 Antifolate


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, Dump and C-448 Antifolate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:39.5
occ:1.00
 CL20 A:C50601 0.0 39.5 1.0
C15 A:C50601 1.8 41.2 1.0
C14 A:C50601 2.7 40.0 1.0
C16 A:C50601 2.8 42.0 1.0
O13 A:C50601 2.9 40.6 1.0
CL21 A:C50601 3.2 47.0 1.0
SD A:MET49 3.9 43.0 1.0
CD2 A:LEU91 3.9 24.4 1.0
C17 A:C50601 4.1 42.0 1.0
C19 A:C50601 4.1 42.0 1.0
CE1 A:PHE52 4.2 19.3 1.0
C12 A:C50601 4.3 39.5 1.0
CD1 A:ILE84 4.5 34.1 1.0
O A:HOH1003 4.6 17.8 1.0
C10 A:C50601 4.6 36.9 1.0
CD1 A:LEU91 4.6 20.4 1.0
CD1 A:PHE52 4.6 20.9 1.0
C18 A:C50601 4.6 42.5 1.0
CG1 A:ILE84 4.7 33.4 1.0
C11 A:C50601 4.8 37.9 1.0
C22 A:C50601 4.8 27.9 1.0
CG2 A:ILE84 4.8 33.1 1.0
CZ A:PHE52 4.9 19.8 1.0
CG A:LEU91 4.9 24.0 1.0
CE A:MET49 4.9 38.6 1.0

Chlorine binding site 2 out of 4 in 3inv

Go back to Chlorine Binding Sites List in 3inv
Chlorine binding site 2 out of 4 in the Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph, Dump and C-448 Antifolate


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, Dump and C-448 Antifolate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:47.0
occ:1.00
 CL21 A:C50601 0.0 47.0 1.0
C16 A:C50601 1.8 42.0 1.0
C17 A:C50601 2.7 42.0 1.0
C15 A:C50601 2.8 41.2 1.0
CL20 A:C50601 3.2 39.5 1.0
O A:HOH1169 3.5 41.3 1.0
CD2 A:PHE88 3.6 50.1 1.0
C14 A:C50601 4.1 40.0 1.0
C18 A:C50601 4.1 42.5 1.0
CG A:PHE88 4.2 48.2 1.0
SD A:MET49 4.2 43.0 1.0
CB A:PHE88 4.3 45.1 1.0
CE2 A:PHE88 4.3 51.4 1.0
CG2 A:ILE84 4.3 33.1 1.0
CD A:PRO85 4.6 37.1 1.0
C19 A:C50601 4.6 42.0 1.0
CE A:MET49 4.8 38.6 1.0
CG A:MET49 4.9 36.9 1.0

Chlorine binding site 3 out of 4 in 3inv

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Chlorine binding site 3 out of 4 in the Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph, Dump and C-448 Antifolate


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, Dump and C-448 Antifolate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:57.0
occ:1.00
 CL20 B:C50601 0.0 57.0 1.0
C15 B:C50601 1.8 56.2 1.0
C14 B:C50601 2.7 55.4 1.0
C16 B:C50601 2.8 56.1 1.0
O13 B:C50601 2.9 53.8 1.0
CL21 B:C50601 3.3 57.9 1.0
NH2 B:ARG53 3.8 47.9 1.0
CD2 B:LEU91 3.8 34.7 1.0
CE B:MET49 4.1 38.5 1.0
CD1 B:ILE84 4.1 43.1 1.0
C17 B:C50601 4.1 55.7 1.0
C19 B:C50601 4.1 56.1 1.0
CE2 B:PHE52 4.2 35.6 1.0
C12 B:C50601 4.3 49.7 1.0
CG1 B:ILE84 4.3 43.9 1.0
SD B:MET49 4.4 40.4 1.0
NH1 B:ARG53 4.5 48.2 1.0
CZ B:ARG53 4.5 47.8 1.0
C18 B:C50601 4.6 55.7 1.0
CD2 B:PHE52 4.7 36.0 1.0
CG2 B:ILE84 4.7 42.1 1.0
C10 B:C50601 4.7 47.5 1.0
CD1 B:LEU91 4.8 34.5 1.0
C11 B:C50601 4.8 48.3 1.0
CG B:LEU91 4.9 36.5 1.0

Chlorine binding site 4 out of 4 in 3inv

Go back to Chlorine Binding Sites List in 3inv
Chlorine binding site 4 out of 4 in the Trypanosoma Cruzi Dihydrofolate Reductase-Thymidylate Synthase Complexed with Nadph, Dump and C-448 Antifolate


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, Dump and C-448 Antifolate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:57.9
occ:1.00
 CL21 B:C50601 0.0 57.9 1.0
C16 B:C50601 1.8 56.1 1.0
C17 B:C50601 2.7 55.7 1.0
C15 B:C50601 2.8 56.2 1.0
CL20 B:C50601 3.3 57.0 1.0
CD2 B:PHE88 3.7 52.0 1.0
CG B:PHE88 3.8 52.2 1.0
CB B:PHE88 4.0 50.7 1.0
C18 B:C50601 4.1 55.7 1.0
C14 B:C50601 4.1 55.4 1.0
CE B:MET49 4.2 38.5 1.0
CE2 B:PHE88 4.2 52.3 1.0
CG2 B:ILE84 4.5 42.1 1.0
SD B:MET49 4.5 40.4 1.0
CD1 B:PHE88 4.5 52.6 1.0
CD B:PRO85 4.6 46.7 1.0
C19 B:C50601 4.6 56.1 1.0
NH1 B:ARG53 4.7 48.2 1.0
CZ B:PHE88 4.9 52.9 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 06:28:18 2025

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