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Chlorine in PDB 3um5: Double Mutant (A16V+S108T) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts-T9/94) Complexed with Pyrimethamine, Nadph, and Dump

Enzymatic activity of Double Mutant (A16V+S108T) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts-T9/94) Complexed with Pyrimethamine, Nadph, and Dump

All present enzymatic activity of Double Mutant (A16V+S108T) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts-T9/94) Complexed with Pyrimethamine, Nadph, and Dump:
1.5.1.3; 2.1.1.45;

Protein crystallography data

The structure of Double Mutant (A16V+S108T) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts-T9/94) Complexed with Pyrimethamine, Nadph, and Dump, PDB code: 3um5 was solved by J.Vanichtanankul, S.Kamchonwongpaisan, P.Chitnumsub, Y.Yuthavong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.28 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.529, 155.119, 165.257, 90.00, 90.00, 90.00
R / Rfree (%) 20.2 / 25.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Double Mutant (A16V+S108T) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts-T9/94) Complexed with Pyrimethamine, Nadph, and Dump (pdb code 3um5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Double Mutant (A16V+S108T) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts-T9/94) Complexed with Pyrimethamine, Nadph, and Dump, PDB code: 3um5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3um5

Go back to Chlorine Binding Sites List in 3um5
Chlorine binding site 1 out of 2 in the Double Mutant (A16V+S108T) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts-T9/94) 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 Double Mutant (A16V+S108T) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts-T9/94) Complexed with Pyrimethamine, Nadph, and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:39.1
occ:1.00
 CL1 A:CP6609 0.0 39.1 1.0
C10 A:CP6609 1.6 34.7 1.0
C9 A:CP6609 2.6 33.5 1.0
C11 A:CP6609 2.7 32.1 1.0
OG A:SER111 3.4 31.6 1.0
CG2 A:THR108 3.4 29.0 1.0
CG1 A:ILE112 3.4 31.6 1.0
O A:HOH1011 3.5 41.0 1.0
O A:THR108 3.7 27.0 1.0
C8 A:CP6609 4.0 30.5 1.0
CD1 A:ILE112 4.0 30.1 1.0
C12 A:CP6609 4.0 28.9 1.0
O A:HOH1682 4.3 65.3 1.0
O A:HOH1678 4.5 54.0 1.0
C A:THR108 4.5 31.2 1.0
O A:HOH1569 4.5 51.2 1.0
C7 A:CP6609 4.6 29.4 1.0
CB A:THR108 4.7 30.6 1.0
N A:ILE112 4.8 33.1 1.0
CB A:SER111 4.8 31.3 1.0
CB A:ILE112 4.8 33.2 1.0
CA A:THR108 4.8 31.1 1.0
C5N A:NDP610 4.9 35.8 1.0
CA A:ILE112 4.9 34.1 1.0

Chlorine binding site 2 out of 2 in 3um5

Go back to Chlorine Binding Sites List in 3um5
Chlorine binding site 2 out of 2 in the Double Mutant (A16V+S108T) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts-T9/94) 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 Double Mutant (A16V+S108T) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts-T9/94) Complexed with Pyrimethamine, Nadph, and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl709

b:74.7
occ:1.00
 CL1 B:CP6709 0.0 74.7 1.0
C10 B:CP6709 1.7 73.5 1.0
C9 B:CP6709 2.7 73.1 1.0
C11 B:CP6709 2.7 72.2 1.0
OG B:SER111 3.5 88.7 1.0
CG1 B:ILE112 3.5 84.9 1.0
O B:THR108 3.5 85.0 1.0
CG2 B:THR108 3.6 82.9 1.0
CD1 B:ILE112 4.0 85.1 1.0
C8 B:CP6709 4.0 71.0 1.0
C12 B:CP6709 4.1 71.2 1.0
C B:THR108 4.3 85.4 1.0
CA B:THR108 4.6 84.3 1.0
C7 B:CP6709 4.6 70.6 1.0
CB B:THR108 4.7 83.6 1.0
N B:ILE112 4.8 87.1 1.0
CB B:ILE112 4.8 85.3 1.0
C5N B:NDP710 4.9 82.9 1.0
CB B:SER111 4.9 88.5 1.0

Reference:

J.Vanichtanankul, S.Taweechai, C.Uttamapinant, P.Chitnumsub, T.Vilaivan, Y.Yuthavong, S.Kamchonwongpaisan. Combined Spatial Limitation Around Residues 16 and 108 of Plasmodium Falciparum Dihydrofolate Reductase Explains Resistance to Cycloguanil. Antimicrob.Agents Chemother. V. 56 3928 2012.
ISSN: ISSN 0066-4804
PubMed: 22526319
DOI: 10.1128/AAC.00301-12
Page generated: Fri Jul 11 11:17:34 2025

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