Chlorine in PDB 7fgy: Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase (Tgdhfr-Ts) Complexed with P40, Nadph and Dump

Enzymatic activity of Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase (Tgdhfr-Ts) Complexed with P40, Nadph and Dump

All present enzymatic activity of Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase (Tgdhfr-Ts) Complexed with P40, 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 P40, Nadph and Dump, PDB code: 7fgy was solved by J.Vanichtanankul, A.Yoomuang, S.Taweechai, T.Saeyang, J.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) 41.04 / 2.67
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 70.125, 100.713, 106.036, 85.54, 83.52, 84.67
R / Rfree (%) 16.6 / 22.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase (Tgdhfr-Ts) Complexed with P40, Nadph and Dump (pdb code 7fgy). 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 P40, Nadph and Dump, PDB code: 7fgy:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7fgy

Go back to Chlorine Binding Sites List in 7fgy
Chlorine binding site 1 out of 4 in the Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase (Tgdhfr-Ts) Complexed with P40, 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 P40, Nadph and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl702

b:38.5
occ:1.00
 CLA A:4TS702 0.0 38.5 1.0
CAS A:4TS702 1.8 24.5 1.0
CAT A:4TS702 2.7 27.1 1.0
CAR A:4TS702 2.9 24.6 1.0
CD1 A:LEU94 3.8 36.7 1.0
CG2 A:VAL151 3.9 25.5 1.0
CE A:MET79 3.9 37.6 1.0
CG2 A:THR83 3.9 26.7 1.0
SD A:MET87 4.0 44.2 1.0
CAQ A:4TS702 4.0 26.2 1.0
CAO A:4TS702 4.1 37.3 1.0
CAG A:4TS702 4.1 26.7 1.0
CB A:VAL151 4.3 24.2 1.0
CE A:MET87 4.3 37.0 1.0
CAN A:4TS702 4.4 35.1 1.0
CZ A:PHE35 4.5 33.7 1.0
CG A:MET87 4.5 36.6 1.0
SD A:MET79 4.5 39.1 1.0
CAP A:4TS702 4.6 27.2 1.0
CG A:LEU94 4.6 35.6 1.0
O A:VAL151 4.6 29.9 1.0
CD2 A:LEU94 4.9 32.7 1.0
CE2 A:PHE35 5.0 27.9 1.0

Chlorine binding site 2 out of 4 in 7fgy

Go back to Chlorine Binding Sites List in 7fgy
Chlorine binding site 2 out of 4 in the Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase (Tgdhfr-Ts) Complexed with P40, 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 P40, Nadph and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl702

b:48.1
occ:1.00
 CLA B:4TS702 0.0 48.1 1.0
CAS B:4TS702 1.8 39.9 1.0
CAT B:4TS702 2.7 38.0 1.0
CAR B:4TS702 2.9 35.7 1.0
CAO B:4TS702 3.7 42.5 1.0
CG2 B:VAL151 3.8 35.6 1.0
CG2 B:THR83 4.0 31.8 1.0
CD1 B:LEU94 4.1 40.5 1.0
CAQ B:4TS702 4.1 35.4 1.0
CAG B:4TS702 4.1 36.7 1.0
SD B:MET87 4.2 50.4 1.0
CB B:VAL151 4.3 35.0 1.0
CAN B:4TS702 4.3 41.4 1.0
O B:VAL151 4.4 38.8 1.0
CZ B:PHE35 4.5 36.1 1.0
SD B:MET79 4.5 46.6 1.0
CE B:MET79 4.6 45.9 1.0
CAP B:4TS702 4.6 36.5 1.0
CE B:MET87 4.7 46.8 1.0
CAX B:4TS702 4.7 45.4 1.0
CG B:MET87 4.8 51.0 1.0
CG B:LEU94 4.9 43.2 1.0
CD2 B:LEU94 4.9 45.5 1.0
CE2 B:PHE35 4.9 37.2 1.0
OAV B:4TS702 4.9 46.7 1.0

Chlorine binding site 3 out of 4 in 7fgy

Go back to Chlorine Binding Sites List in 7fgy
Chlorine binding site 3 out of 4 in the Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase (Tgdhfr-Ts) Complexed with P40, 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 P40, Nadph and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl702

b:31.5
occ:1.00
 CLA C:4TS702 0.0 31.5 1.0
CAS C:4TS702 1.8 33.1 1.0
CAT C:4TS702 2.6 31.2 1.0
CAR C:4TS702 2.9 31.3 1.0
CG2 C:THR83 3.8 26.9 1.0
CAO C:4TS702 3.9 31.7 1.0
CG2 C:VAL151 4.0 29.6 1.0
CAG C:4TS702 4.1 32.7 1.0
CAQ C:4TS702 4.1 28.4 1.0
SD C:MET87 4.1 48.6 1.0
CD1 C:LEU94 4.2 30.3 1.0
CB C:VAL151 4.3 27.4 1.0
O C:VAL151 4.3 33.9 1.0
CE C:MET87 4.4 35.6 1.0
CAN C:4TS702 4.5 35.6 1.0
SD C:MET79 4.6 33.2 1.0
CAP C:4TS702 4.6 31.2 1.0
CG C:MET87 4.6 37.9 1.0
CZ C:PHE35 4.6 30.6 1.0
CE C:MET79 4.9 35.0 1.0
CD2 C:LEU94 4.9 35.9 1.0
CG C:LEU94 4.9 33.0 1.0
O C:THR83 5.0 29.6 1.0

Chlorine binding site 4 out of 4 in 7fgy

Go back to Chlorine Binding Sites List in 7fgy
Chlorine binding site 4 out of 4 in the Toxoplasma Gondii Dihydrofolate Reductase Thymidylate Synthase (Tgdhfr-Ts) Complexed with P40, 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 P40, Nadph and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl702

b:43.4
occ:1.00
 CLA D:4TS702 0.0 43.4 1.0
CAS D:4TS702 1.8 34.0 1.0
CAT D:4TS702 2.7 33.2 1.0
CAR D:4TS702 2.8 31.3 1.0
CAO D:4TS702 3.8 39.2 1.0
CG2 D:THR83 3.8 32.5 1.0
CG2 D:VAL151 3.9 27.5 1.0
CAQ D:4TS702 4.0 32.8 1.0
SD D:MET87 4.1 44.9 1.0
CAG D:4TS702 4.1 33.5 1.0
CD1 D:LEU94 4.1 37.0 1.0
CAN D:4TS702 4.2 41.2 1.0
O D:VAL151 4.5 31.3 1.0
CB D:VAL151 4.5 27.4 1.0
CAP D:4TS702 4.6 35.2 1.0
SD D:MET79 4.6 44.2 1.0
CE D:MET87 4.6 40.9 1.0
CZ D:PHE35 4.6 34.5 1.0
CG D:MET87 4.7 45.1 1.0
CG D:LEU94 4.8 37.0 1.0
CE D:MET79 4.9 40.8 1.0
CD2 D:LEU94 4.9 37.0 1.0
CAX D:4TS702 5.0 39.3 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 20:49:46 2024

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