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Chlorine in PDB 7fgw: Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase (Tgdhfr-Ts) Complexed with Pyrimethamine, Nadph and Dump

Enzymatic activity of Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase (Tgdhfr-Ts) Complexed with Pyrimethamine, Nadph and Dump

All present enzymatic activity of Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase (Tgdhfr-Ts) Complexed with Pyrimethamine, Nadph and Dump:
1.5.1.3; 2.1.1.45;

Protein crystallography data

The structure of Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase (Tgdhfr-Ts) Complexed with Pyrimethamine, Nadph and Dump, PDB code: 7fgw was solved by J.Vanichtanankul, A.Yoomuang, S.Taweechai, T.Saeyang, Y.Yuvaniyama, B.Tarnchompoo, Y.Yuthavong, S.Kamchonwongpaisan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.29 / 2.15
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 71.282, 101.121, 107.208, 85.45, 83.7, 84.25
R / Rfree (%) 16 / 20.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase (Tgdhfr-Ts) Complexed with Pyrimethamine, Nadph and Dump (pdb code 7fgw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase (Tgdhfr-Ts) Complexed with Pyrimethamine, Nadph and Dump, PDB code: 7fgw:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7fgw

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Chlorine binding site 1 out of 4 in the Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase (Tgdhfr-Ts) Complexed with Pyrimethamine, Nadph and Dump


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase (Tgdhfr-Ts) Complexed with Pyrimethamine, Nadph and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl702

b:24.8
occ:1.00
 CL1 A:CP6702 0.0 24.8 1.0
C10 A:CP6702 1.8 20.1 1.0
C11 A:CP6702 2.8 17.4 1.0
C9 A:CP6702 2.8 15.6 1.0
OG A:SER86 3.5 20.2 1.0
CG A:MET87 3.7 32.7 1.0
O A:THR83 3.7 17.0 1.0
CG2 A:THR83 3.7 15.7 1.0
O A:HOH882 3.7 24.7 1.0
C5 A:BEN703 3.8 36.6 1.0
C4 A:BEN703 3.9 44.2 1.0
CB A:MET87 3.9 29.3 1.0
C12 A:CP6702 4.1 17.3 1.0
C8 A:CP6702 4.1 17.4 1.0
CA A:MET87 4.2 29.8 1.0
CE A:MET87 4.5 29.1 1.0
N A:MET87 4.5 26.0 1.0
C A:THR83 4.5 18.5 1.0
C7 A:CP6702 4.6 17.6 1.0
SD A:MET87 4.7 31.7 1.0
C A:SER86 4.9 28.8 1.0
CB A:SER86 4.9 24.1 1.0
CA A:THR83 4.9 20.1 1.0
CB A:THR83 4.9 16.3 1.0
C6 A:BEN703 5.0 40.1 1.0
C5N A:NDP701 5.0 15.7 1.0

Chlorine binding site 2 out of 4 in 7fgw

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Chlorine binding site 2 out of 4 in the Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase (Tgdhfr-Ts) Complexed with Pyrimethamine, Nadph and Dump


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase (Tgdhfr-Ts) Complexed with Pyrimethamine, Nadph and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl702

b:31.5
occ:1.00
 CL1 B:CP6702 0.0 31.5 1.0
C10 B:CP6702 1.8 26.8 1.0
C11 B:CP6702 2.8 24.8 1.0
C9 B:CP6702 2.8 22.2 1.0
CG B:MET87 3.5 33.7 1.0
OG B:SER86 3.6 28.6 1.0
CG2 B:THR83 3.7 18.4 1.0
O B:HOH886 3.7 25.9 1.0
O B:THR83 3.8 26.5 1.0
C12 B:CP6702 4.1 19.5 1.0
C8 B:CP6702 4.1 21.7 1.0
SD B:MET87 4.1 39.5 1.0
C7 B:CP6702 4.6 21.8 1.0
C B:THR83 4.6 24.8 1.0
CE B:MET87 4.7 35.8 1.0
CB B:MET87 4.8 38.3 1.0
CB B:THR83 4.9 24.9 1.0
C5N B:NDP701 4.9 20.8 1.0
CA B:THR83 5.0 24.6 1.0

Chlorine binding site 3 out of 4 in 7fgw

Go back to Chlorine Binding Sites List in 7fgw
Chlorine binding site 3 out of 4 in the Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase (Tgdhfr-Ts) Complexed with Pyrimethamine, Nadph and Dump


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase (Tgdhfr-Ts) Complexed with Pyrimethamine, Nadph and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl702

b:27.7
occ:1.00
 CL1 C:CP6702 0.0 27.7 1.0
C10 C:CP6702 1.8 21.9 1.0
C11 C:CP6702 2.7 22.3 1.0
C9 C:CP6702 2.8 18.6 1.0
CG C:MET87 3.4 27.2 1.0
OG C:SER86 3.4 18.6 1.0
CG2 C:THR83 3.6 14.2 1.0
O C:THR83 3.7 18.4 1.0
O C:HOH846 3.8 17.3 1.0
C12 C:CP6702 4.0 19.6 1.0
C8 C:CP6702 4.1 19.1 1.0
SD C:MET87 4.2 32.7 1.0
N1 C:BEN703 4.5 49.7 1.0
C6 C:BEN703 4.5 39.4 1.0
C7 C:CP6702 4.6 18.4 1.0
C C:THR83 4.6 18.6 1.0
CB C:MET87 4.6 26.9 1.0
C1 C:BEN703 4.7 46.0 1.0
CE C:MET87 4.7 24.6 1.0
N C:MET87 4.7 25.3 1.0
C5 C:BEN703 4.7 35.2 1.0
CB C:THR83 4.9 19.2 1.0
CB C:SER86 4.9 24.5 1.0
CA C:MET87 4.9 30.4 1.0
CA C:THR83 4.9 20.9 1.0
C5N C:NDP701 5.0 18.1 1.0
C2 C:BEN703 5.0 46.7 1.0

Chlorine binding site 4 out of 4 in 7fgw

Go back to Chlorine Binding Sites List in 7fgw
Chlorine binding site 4 out of 4 in the Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase (Tgdhfr-Ts) Complexed with Pyrimethamine, Nadph and Dump


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase (Tgdhfr-Ts) Complexed with Pyrimethamine, Nadph and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl702

b:33.1
occ:1.00
 CL1 D:CP6702 0.0 33.1 1.0
C10 D:CP6702 1.8 23.7 1.0
C11 D:CP6702 2.8 21.5 1.0
C9 D:CP6702 2.8 19.8 1.0
OG D:SER86 3.5 27.0 1.0
CG D:MET87 3.6 33.6 1.0
CG2 D:THR83 3.7 20.5 1.0
O D:HOH851 3.7 21.8 1.0
O D:THR83 3.8 24.9 1.0
C12 D:CP6702 4.1 21.7 1.0
C8 D:CP6702 4.1 22.6 1.0
SD D:MET87 4.2 33.3 1.0
O D:HOH1082 4.4 44.9 1.0
C7 D:CP6702 4.6 23.0 1.0
C D:THR83 4.7 26.1 1.0
CE D:MET87 4.8 33.1 1.0
O D:HOH1116 4.8 36.7 1.0
CB D:MET87 4.9 36.3 1.0
CB D:SER86 4.9 28.0 1.0
CB D:THR83 4.9 22.2 1.0
CA D:THR83 5.0 23.4 1.0

Reference:

J.Vanichtanankul, A.Yoomuang, S.Taweechai, T.Saeyang, J.Pengon, J.Yuvaniyama, B.Tarnchompoo, Y.Yuthavong, S.Kamchonwongpaisan. Structural Insight Into Effective Inhibitors' Binding to Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase. Acs Chem.Biol. V. 17 1691 2022.
ISSN: ESSN 1554-8937
PubMed: 35715223
DOI: 10.1021/ACSCHEMBIO.1C00627
Page generated: Mon Jul 29 20:47:08 2024

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