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Chlorine in PDB 1j3j: Double Mutant (C59R+S108N) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Pyrimethamine, Nadph, and Dump

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

All present enzymatic activity of Double Mutant (C59R+S108N) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Pyrimethamine, Nadph, and Dump:
1.5.1.3; 2.1.1.45;

Protein crystallography data

The structure of Double Mutant (C59R+S108N) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Pyrimethamine, Nadph, and Dump, PDB code: 1j3j 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) 23.83 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.343, 154.999, 164.001, 90.00, 90.00, 90.00
R / Rfree (%) 19.8 / 23.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Double Mutant (C59R+S108N) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Pyrimethamine, Nadph, and Dump (pdb code 1j3j). 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 (C59R+S108N) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Pyrimethamine, Nadph, and Dump, PDB code: 1j3j:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 1j3j

Go back to Chlorine Binding Sites List in 1j3j
Chlorine binding site 1 out of 2 in the Double Mutant (C59R+S108N) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) 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 (C59R+S108N) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Pyrimethamine, Nadph, and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:5.7
occ:1.00
 CL1 A:CP6609 0.0 5.7 1.0
C10 A:CP6609 1.7 18.6 1.0
C9 A:CP6609 2.6 18.9 1.0
C11 A:CP6609 2.7 19.5 1.0
O A:ASN108 3.1 24.1 1.0
OG A:SER111 3.3 36.7 1.0
CG A:ASN108 3.4 27.0 1.0
ND2 A:ASN108 3.5 26.3 1.0
CB A:ASN108 3.5 23.9 1.0
C A:ASN108 3.6 25.2 1.0
CG1 A:ILE112 3.6 23.8 1.0
CA A:ASN108 3.7 24.6 1.0
OD1 A:ASN108 3.9 23.8 1.0
CD1 A:ILE112 3.9 24.1 1.0
O A:HOH1427 3.9 27.0 1.0
C8 A:CP6609 4.0 20.0 1.0
C12 A:CP6609 4.0 19.6 1.0
C7 A:CP6609 4.5 19.6 1.0
N A:TRP109 4.6 24.4 1.0
O A:HOH1548 4.6 40.7 1.0
CB A:SER111 4.7 34.2 1.0

Chlorine binding site 2 out of 2 in 1j3j

Go back to Chlorine Binding Sites List in 1j3j
Chlorine binding site 2 out of 2 in the Double Mutant (C59R+S108N) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) 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 (C59R+S108N) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Pyrimethamine, Nadph, and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl709

b:44.5
occ:1.00
 CL1 B:CP6709 0.0 44.5 1.0
C10 B:CP6709 1.7 48.8 1.0
C9 B:CP6709 2.6 48.9 1.0
C11 B:CP6709 2.7 49.4 1.0
OD1 B:ASN108 2.9 75.3 1.0
OG B:SER111 3.2 79.4 1.0
O B:ASN108 3.2 75.6 1.0
CG B:ASN108 3.3 76.3 1.0
CG1 B:ILE112 3.4 77.3 1.0
ND2 B:ASN108 3.6 76.7 1.0
C B:ASN108 3.9 75.5 1.0
CD1 B:ILE112 3.9 78.2 1.0
C8 B:CP6709 4.0 49.4 1.0
C12 B:CP6709 4.0 49.9 1.0
CA B:ASN108 4.2 75.4 1.0
CB B:ASN108 4.3 75.9 1.0
N B:ILE112 4.5 78.6 1.0
C7 B:CP6709 4.5 50.4 1.0
CB B:SER111 4.6 79.1 1.0
CB B:ILE112 4.7 77.8 1.0
N B:TRP109 4.8 76.0 1.0
CA B:ILE112 4.9 79.0 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 17:29:44 2025

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