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Chlorine in PDB 6aog: Crystal Structure of Toxoplasma Gondii Ts-Dhfr Complexed with Nadph, Dump, Pddf, and 5-(4-Chlorophenyl)-6-Ethylpyrimidine-2,4-Diamine (Pyrimethamine)

Enzymatic activity of Crystal Structure of Toxoplasma Gondii Ts-Dhfr Complexed with Nadph, Dump, Pddf, and 5-(4-Chlorophenyl)-6-Ethylpyrimidine-2,4-Diamine (Pyrimethamine)

All present enzymatic activity of Crystal Structure of Toxoplasma Gondii Ts-Dhfr Complexed with Nadph, Dump, Pddf, and 5-(4-Chlorophenyl)-6-Ethylpyrimidine-2,4-Diamine (Pyrimethamine):
1.5.1.3; 2.1.1.45;

Protein crystallography data

The structure of Crystal Structure of Toxoplasma Gondii Ts-Dhfr Complexed with Nadph, Dump, Pddf, and 5-(4-Chlorophenyl)-6-Ethylpyrimidine-2,4-Diamine (Pyrimethamine), PDB code: 6aog was solved by S.B.Thomas, Y.Li, Z.Chen, H.Lu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 3.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 53.589, 144.916, 176.044, 90.00, 90.00, 90.00
R / Rfree (%) 24 / 27.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Toxoplasma Gondii Ts-Dhfr Complexed with Nadph, Dump, Pddf, and 5-(4-Chlorophenyl)-6-Ethylpyrimidine-2,4-Diamine (Pyrimethamine) (pdb code 6aog). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Toxoplasma Gondii Ts-Dhfr Complexed with Nadph, Dump, Pddf, and 5-(4-Chlorophenyl)-6-Ethylpyrimidine-2,4-Diamine (Pyrimethamine), PDB code: 6aog:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6aog

Go back to Chlorine Binding Sites List in 6aog
Chlorine binding site 1 out of 2 in the Crystal Structure of Toxoplasma Gondii Ts-Dhfr Complexed with Nadph, Dump, Pddf, and 5-(4-Chlorophenyl)-6-Ethylpyrimidine-2,4-Diamine (Pyrimethamine)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Toxoplasma Gondii Ts-Dhfr Complexed with Nadph, Dump, Pddf, and 5-(4-Chlorophenyl)-6-Ethylpyrimidine-2,4-Diamine (Pyrimethamine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl704

b:26.1
occ:1.00
 CL1 A:CP6704 0.0 26.1 1.0
C10 A:CP6704 1.8 25.1 1.0
C9 A:CP6704 2.7 24.9 1.0
C11 A:CP6704 2.8 25.1 1.0
CG2 A:THR83 3.8 62.4 1.0
O A:THR83 3.9 64.9 1.0
SD A:MET87 3.9 79.1 1.0
C8 A:CP6704 4.1 24.7 1.0
C12 A:CP6704 4.1 24.8 1.0
CG A:MET87 4.2 80.2 1.0
CB A:MET87 4.3 80.5 1.0
OG A:SER86 4.4 82.8 1.0
C5N A:NDP702 4.5 51.7 1.0
C7 A:CP6704 4.6 24.5 1.0
C A:THR83 4.8 65.4 1.0
CA A:MET87 4.8 80.1 1.0
C6N A:NDP702 4.9 51.3 1.0

Chlorine binding site 2 out of 2 in 6aog

Go back to Chlorine Binding Sites List in 6aog
Chlorine binding site 2 out of 2 in the Crystal Structure of Toxoplasma Gondii Ts-Dhfr Complexed with Nadph, Dump, Pddf, and 5-(4-Chlorophenyl)-6-Ethylpyrimidine-2,4-Diamine (Pyrimethamine)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Toxoplasma Gondii Ts-Dhfr Complexed with Nadph, Dump, Pddf, and 5-(4-Chlorophenyl)-6-Ethylpyrimidine-2,4-Diamine (Pyrimethamine) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl704

b:27.0
occ:1.00
 CL1 B:CP6704 0.0 27.0 1.0
C10 B:CP6704 1.8 25.7 1.0
C9 B:CP6704 2.7 25.5 1.0
C11 B:CP6704 2.8 25.7 1.0
CG B:MET87 3.3 0.1 1.0
CG2 B:THR83 3.8 84.7 1.0
O B:THR83 3.9 88.0 1.0
C8 B:CP6704 4.0 25.1 1.0
SD B:MET87 4.1 0.9 1.0
C12 B:CP6704 4.1 25.3 1.0
OG B:SER86 4.2 0.7 1.0
C5N B:NDP702 4.3 74.8 1.0
CB B:MET87 4.6 0.6 1.0
C7 B:CP6704 4.6 24.9 1.0
C6N B:NDP702 4.8 75.0 1.0
C B:THR83 4.8 88.7 1.0
CA B:MET87 4.9 0.9 1.0
N B:MET87 4.9 0.5 1.0
CG1 B:VAL151 4.9 68.4 1.0
C4N B:NDP702 4.9 73.9 1.0

Reference:

S.B.Thomas, A.Hopper. Identification of Selective, Brain Penetrant Toxoplasma Gondii Dihydrofolate Reductase Inhibitors For the Treatment of Toxoplasmosis To Be Published.
Page generated: Fri Jul 26 22:07:38 2024

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