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Chlorine in PDB 1j3i: Wild-Type Plasmodium Falciparum Dihydrofolate Reductase- Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, Nadph, and Dump

Enzymatic activity of Wild-Type Plasmodium Falciparum Dihydrofolate Reductase- Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, Nadph, and Dump

All present enzymatic activity of Wild-Type Plasmodium Falciparum Dihydrofolate Reductase- Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, Nadph, and Dump:
1.5.1.3; 2.1.1.45;

Protein crystallography data

The structure of Wild-Type Plasmodium Falciparum Dihydrofolate Reductase- Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, Nadph, and Dump, PDB code: 1j3i was solved by J.Yuvaniyama, P.Chitnumsub, S.Kamchonwongpaisan, J.Vanichtanankul, W.Sirawaraporn, P.Taylor, M.Walkinshaw, Y.Yuthavong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.40 / 2.33
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 59.117, 157.249, 165.443, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 23.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Wild-Type Plasmodium Falciparum Dihydrofolate Reductase- Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, Nadph, and Dump (pdb code 1j3i). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Wild-Type Plasmodium Falciparum Dihydrofolate Reductase- Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, Nadph, and Dump, PDB code: 1j3i:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 1j3i

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Chlorine binding site 1 out of 6 in the Wild-Type Plasmodium Falciparum Dihydrofolate Reductase- Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, 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 Wild-Type Plasmodium Falciparum Dihydrofolate Reductase- Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, Nadph, and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:34.3
occ:1.00
 CL1 A:WRA609 0.0 34.3 1.0
C13 A:WRA609 1.7 38.8 1.0
C14 A:WRA609 2.7 39.0 1.0
C12 A:WRA609 2.8 41.1 1.0
O11 A:WRA609 3.0 45.5 1.0
CD2 A:LEU119 3.4 37.0 1.0
O A:HOH1690 3.7 30.1 1.0
CE2 A:PHE58 3.8 31.3 1.0
SD A:MET55 4.0 56.8 1.0
C15 A:WRA609 4.1 39.3 1.0
C17 A:WRA609 4.1 40.7 1.0
CD2 A:PHE58 4.3 30.6 1.0
C10 A:WRA609 4.5 44.6 1.0
CG2 A:ILE112 4.5 33.8 1.0
CZ A:PHE58 4.6 33.3 1.0
CD1 A:LEU119 4.6 37.5 1.0
C16 A:WRA609 4.6 40.2 1.0
CG A:LEU119 4.6 38.0 1.0
CD1 A:ILE112 4.7 31.9 1.0
CE A:MET55 4.8 53.1 1.0
CG1 A:ILE112 4.8 35.0 1.0
O A:HOH1691 4.9 46.7 1.0

Chlorine binding site 2 out of 6 in 1j3i

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Chlorine binding site 2 out of 6 in the Wild-Type Plasmodium Falciparum Dihydrofolate Reductase- Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, 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 Wild-Type Plasmodium Falciparum Dihydrofolate Reductase- Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, Nadph, and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:32.4
occ:1.00
 CL2 A:WRA609 0.0 32.4 1.0
C15 A:WRA609 1.8 39.3 1.0
C14 A:WRA609 2.8 39.0 1.0
C16 A:WRA609 2.8 40.2 1.0
CL3 A:WRA609 3.3 40.6 1.0
O A:HOH1331 3.5 60.6 1.0
CD A:PRO113 3.7 45.2 1.0
CE2 A:PHE116 3.7 56.0 1.0
CG A:PRO113 3.8 45.0 1.0
CD2 A:PHE116 3.9 55.3 1.0
C13 A:WRA609 4.1 38.8 1.0
C17 A:WRA609 4.2 40.7 1.0
CE A:MET55 4.2 53.1 1.0
O A:HOH1330 4.6 66.4 1.0
C12 A:WRA609 4.7 41.1 1.0
CZ A:PHE116 4.8 56.5 1.0
CB A:PRO113 4.9 47.0 1.0

Chlorine binding site 3 out of 6 in 1j3i

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Chlorine binding site 3 out of 6 in the Wild-Type Plasmodium Falciparum Dihydrofolate Reductase- Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, 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 Wild-Type Plasmodium Falciparum Dihydrofolate Reductase- Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, Nadph, and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:40.6
occ:1.00
 CL3 A:WRA609 0.0 40.6 1.0
C16 A:WRA609 1.8 40.2 1.0
C17 A:WRA609 2.8 40.7 1.0
C15 A:WRA609 2.8 39.3 1.0
O A:HOH1327 3.2 60.4 1.0
O A:HOH1326 3.3 48.4 1.0
CL2 A:WRA609 3.3 32.4 1.0
CD1 A:LEU46 4.0 36.5 1.0
C12 A:WRA609 4.2 41.1 1.0
O A:SER111 4.2 45.5 1.0
C14 A:WRA609 4.2 39.0 1.0
CD A:PRO113 4.3 45.2 1.0
O A:HOH1328 4.4 42.7 1.0
CG A:LEU46 4.5 40.5 1.0
O A:LYS49 4.5 53.7 1.0
O A:HOH1329 4.5 62.2 1.0
O A:HOH1330 4.5 66.4 1.0
CG A:PRO113 4.7 45.0 1.0
C13 A:WRA609 4.7 38.8 1.0

Chlorine binding site 4 out of 6 in 1j3i

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Chlorine binding site 4 out of 6 in the Wild-Type Plasmodium Falciparum Dihydrofolate Reductase- Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, 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 Wild-Type Plasmodium Falciparum Dihydrofolate Reductase- Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, Nadph, and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl709

b:63.8
occ:1.00
 CL1 B:WRA709 0.0 63.8 1.0
C13 B:WRA709 1.8 66.2 1.0
C14 B:WRA709 2.8 66.8 1.0
C12 B:WRA709 2.8 66.2 1.0
O11 B:WRA709 3.0 67.5 1.0
O B:HOH1237 3.7 55.6 1.0
SD B:MET55 3.7 70.2 1.0
CD2 B:LEU119 3.8 89.7 1.0
CE2 B:PHE58 4.1 58.9 1.0
C15 B:WRA709 4.1 67.2 1.0
C17 B:WRA709 4.2 67.3 1.0
CG2 B:ILE112 4.3 93.9 1.0
CD2 B:PHE58 4.4 58.8 1.0
CE B:MET55 4.5 67.7 1.0
C10 B:WRA709 4.5 67.5 1.0
C16 B:WRA709 4.7 67.3 1.0

Chlorine binding site 5 out of 6 in 1j3i

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Chlorine binding site 5 out of 6 in the Wild-Type Plasmodium Falciparum Dihydrofolate Reductase- Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, Nadph, and Dump


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Wild-Type Plasmodium Falciparum Dihydrofolate Reductase- Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, Nadph, and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl709

b:65.5
occ:1.00
 CL2 B:WRA709 0.0 65.5 1.0
C15 B:WRA709 1.8 67.2 1.0
C14 B:WRA709 2.8 66.8 1.0
C16 B:WRA709 2.9 67.3 1.0
CL3 B:WRA709 3.4 68.4 1.0
CD B:PRO113 3.5 95.5 1.0
CG B:PRO113 3.6 95.1 1.0
C13 B:WRA709 4.2 66.2 1.0
C17 B:WRA709 4.2 67.3 1.0
CE2 B:PHE116 4.2 95.7 1.0
CE B:MET55 4.4 67.7 1.0
CD2 B:PHE116 4.4 95.7 1.0
C12 B:WRA709 4.7 66.2 1.0
CB B:PRO113 4.8 95.2 1.0

Chlorine binding site 6 out of 6 in 1j3i

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Chlorine binding site 6 out of 6 in the Wild-Type Plasmodium Falciparum Dihydrofolate Reductase- Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, Nadph, and Dump


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Wild-Type Plasmodium Falciparum Dihydrofolate Reductase- Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, Nadph, and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl709

b:68.4
occ:1.00
 CL3 B:WRA709 0.0 68.4 1.0
C16 B:WRA709 1.8 67.3 1.0
C17 B:WRA709 2.8 67.3 1.0
C15 B:WRA709 2.9 67.2 1.0
CL2 B:WRA709 3.4 65.5 1.0
O B:SER111 3.8 94.2 1.0
CD1 B:LEU46 3.9 63.9 1.0
C12 B:WRA709 4.2 66.2 1.0
C14 B:WRA709 4.2 66.8 1.0
CG B:LEU46 4.3 64.0 1.0
O B:LYS49 4.5 70.4 1.0
CD B:PRO113 4.6 95.5 1.0
C B:SER111 4.7 94.5 1.0
C13 B:WRA709 4.7 66.2 1.0

Reference:

J.Yuvaniyama, P.Chitnumsub, S.Kamchonwongpaisan, J.Vanichtanankul, W.Sirawaraporn, P.Taylor, M.D.Walkinshaw, Y.Yuthavong. Insights Into Antifolate Resistance From Malarial Dhfr-Ts Structures. Nat.Struct.Biol. V. 10 357 2003.
ISSN: ISSN 1072-8368
PubMed: 12704428
DOI: 10.1038/NSB921
Page generated: Fri Jul 19 22:54:42 2024

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