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Chlorine in PDB 1j3k: Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, Nadph, and Dump

Enzymatic activity of Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, Nadph, and Dump

All present enzymatic activity of Quadruple Mutant (N51I+C59R+S108N+I164L) 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 Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, Nadph, and Dump, PDB code: 1j3k 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) 28.98 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 59.679, 158.093, 165.738, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 22.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, Nadph, and Dump (pdb code 1j3k). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with WR99210, Nadph, and Dump, PDB code: 1j3k:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 1j3k

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Chlorine binding site 1 out of 6 in the Quadruple Mutant (N51I+C59R+S108N+I164L) 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 Quadruple Mutant (N51I+C59R+S108N+I164L) 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:36.8
occ:1.00
 CL1 A:WRA609 0.0 36.8 1.0
C13 A:WRA609 1.8 41.9 1.0
C12 A:WRA609 2.8 43.4 1.0
C14 A:WRA609 2.8 42.3 1.0
O11 A:WRA609 3.1 47.2 1.0
C17 A:WRA609 4.1 45.5 1.0
C15 A:WRA609 4.2 44.4 1.0
CD2 A:LEU119 4.2 37.3 1.0
SD A:MET55 4.2 49.2 1.0
O A:HOH2113 4.4 55.2 1.0
CG2 A:ILE112 4.4 35.2 1.0
O A:HOH2112 4.4 31.4 1.0
CE2 A:PHE58 4.4 32.1 1.0
CD2 A:PHE116 4.5 54.9 1.0
C10 A:WRA609 4.6 49.0 1.0
C16 A:WRA609 4.7 44.7 1.0
CB A:PHE116 4.7 50.6 1.0
CE A:MET55 4.8 49.3 1.0
CG A:PHE116 4.8 54.3 1.0
CG1 A:ILE112 4.9 35.4 1.0
CD2 A:PHE58 5.0 31.0 1.0

Chlorine binding site 2 out of 6 in 1j3k

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Chlorine binding site 2 out of 6 in the Quadruple Mutant (N51I+C59R+S108N+I164L) 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 Quadruple Mutant (N51I+C59R+S108N+I164L) 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:45.9
occ:1.00
 CL2 A:WRA609 0.0 45.9 1.0
C15 A:WRA609 1.8 44.4 1.0
C16 A:WRA609 2.8 44.7 1.0
C14 A:WRA609 2.8 42.3 1.0
CL3 A:WRA609 3.3 45.9 1.0
CG A:PRO113 3.5 46.8 1.0
CD A:PRO113 3.5 45.3 1.0
C17 A:WRA609 4.2 45.5 1.0
C13 A:WRA609 4.2 41.9 1.0
O A:HOH2115 4.6 69.9 1.0
O A:HOH1296 4.6 50.4 1.0
C12 A:WRA609 4.7 43.4 1.0
CE2 A:PHE116 4.8 57.6 1.0
O A:SER111 4.8 40.5 1.0
CB A:PRO113 4.9 46.7 1.0
N A:PRO113 4.9 43.8 1.0
CE A:MET55 4.9 49.3 1.0
CD2 A:PHE116 5.0 54.9 1.0

Chlorine binding site 3 out of 6 in 1j3k

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Chlorine binding site 3 out of 6 in the Quadruple Mutant (N51I+C59R+S108N+I164L) 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 Quadruple Mutant (N51I+C59R+S108N+I164L) 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:45.9
occ:1.00
 CL3 A:WRA609 0.0 45.9 1.0
C16 A:WRA609 1.8 44.7 1.0
O A:HOH1296 2.7 50.4 1.0
C17 A:WRA609 2.8 45.5 1.0
C15 A:WRA609 2.8 44.4 1.0
CL2 A:WRA609 3.3 45.9 1.0
O A:SER111 3.6 40.5 1.0
O A:HOH1297 3.6 49.5 1.0
CG A:LEU46 3.8 38.7 1.0
CD1 A:LEU46 4.0 39.2 1.0
C12 A:WRA609 4.1 43.4 1.0
C14 A:WRA609 4.2 42.3 1.0
OG A:SER111 4.3 38.4 1.0
N A:LEU46 4.3 37.7 1.0
C A:SER111 4.4 39.0 1.0
CB A:SER111 4.5 39.9 1.0
CB A:LEU46 4.5 37.4 1.0
C13 A:WRA609 4.7 41.9 1.0
CB A:VAL45 4.8 41.3 1.0
CD2 A:LEU46 4.9 38.8 1.0
CA A:VAL45 4.9 40.7 1.0
CD A:PRO113 5.0 45.3 1.0

Chlorine binding site 4 out of 6 in 1j3k

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Chlorine binding site 4 out of 6 in the Quadruple Mutant (N51I+C59R+S108N+I164L) 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 Quadruple Mutant (N51I+C59R+S108N+I164L) 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:64.6
occ:1.00
 CL1 B:WRA709 0.0 64.6 1.0
C13 B:WRA709 1.8 64.4 1.0
C14 B:WRA709 2.8 65.6 1.0
C12 B:WRA709 2.8 64.8 1.0
O11 B:WRA709 3.1 65.9 1.0
O B:HOH1379 3.8 48.3 1.0
CD2 B:LEU119 4.0 83.9 1.0
C15 B:WRA709 4.1 65.8 1.0
C17 B:WRA709 4.2 65.1 1.0
CE2 B:PHE58 4.2 54.3 1.0
SD B:MET55 4.3 67.3 1.0
C10 B:WRA709 4.6 66.2 1.0
CD2 B:PHE58 4.7 54.6 1.0
C16 B:WRA709 4.7 65.7 1.0
CG2 B:ILE112 4.8 90.8 1.0
CD1 B:ILE112 5.0 89.8 1.0

Chlorine binding site 5 out of 6 in 1j3k

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Chlorine binding site 5 out of 6 in the Quadruple Mutant (N51I+C59R+S108N+I164L) 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 Quadruple Mutant (N51I+C59R+S108N+I164L) 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:67.3
occ:1.00
 CL2 B:WRA709 0.0 67.3 1.0
C15 B:WRA709 1.8 65.8 1.0
C14 B:WRA709 2.8 65.6 1.0
C16 B:WRA709 2.9 65.7 1.0
CG B:PRO113 3.3 93.1 1.0
CL3 B:WRA709 3.3 64.9 1.0
CD B:PRO113 3.6 92.9 1.0
C13 B:WRA709 4.2 64.4 1.0
C17 B:WRA709 4.2 65.1 1.0
CE2 B:PHE116 4.6 95.2 1.0
CB B:PRO113 4.7 93.0 1.0
CD2 B:PHE116 4.7 94.9 1.0
C12 B:WRA709 4.7 64.8 1.0
N B:PRO113 5.0 92.9 1.0

Chlorine binding site 6 out of 6 in 1j3k

Go back to Chlorine Binding Sites List in 1j3k
Chlorine binding site 6 out of 6 in the Quadruple Mutant (N51I+C59R+S108N+I164L) 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 Quadruple Mutant (N51I+C59R+S108N+I164L) 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:64.9
occ:1.00
 CL3 B:WRA709 0.0 64.9 1.0
C16 B:WRA709 1.8 65.7 1.0
C17 B:WRA709 2.8 65.1 1.0
C15 B:WRA709 2.9 65.8 1.0
CL2 B:WRA709 3.3 67.3 1.0
CD1 B:LEU46 4.0 61.4 1.0
C14 B:WRA709 4.2 65.6 1.0
C12 B:WRA709 4.2 64.8 1.0
O B:SER111 4.2 90.8 1.0
CG B:LEU46 4.4 62.0 1.0
CD B:PRO113 4.5 92.9 1.0
C13 B:WRA709 4.7 64.4 1.0
CG B:PRO113 4.7 93.1 1.0
C B:SER111 4.9 90.5 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: Thu Jul 10 17:29:51 2025

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