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Chlorine in PDB 3jsu: Quadruple Mutant(N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase(Pfdhfr-Ts) Complexed with QN254, Nadph, and Dump

Enzymatic activity of Quadruple Mutant(N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase(Pfdhfr-Ts) Complexed with QN254, Nadph, and Dump

All present enzymatic activity of Quadruple Mutant(N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase(Pfdhfr-Ts) Complexed with QN254, 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 QN254, Nadph, and Dump, PDB code: 3jsu was solved by P.Chitnumsub, C.Maneeruttanarungroj, S.Kamchonwongpaisan, Y.Yuthavong, T.T.Diagana, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.50 / 2.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.991, 157.375, 165.511, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 23.3

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 QN254, Nadph, and Dump (pdb code 3jsu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Quadruple Mutant(N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase(Pfdhfr-Ts) Complexed with QN254, Nadph, and Dump, PDB code: 3jsu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3jsu

Go back to Chlorine Binding Sites List in 3jsu
Chlorine binding site 1 out of 2 in the Quadruple Mutant(N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase(Pfdhfr-Ts) Complexed with QN254, 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 QN254, Nadph, and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:55.9
occ:1.00
 CL13 A:KA5609 0.0 55.9 1.0
C10 A:KA5609 1.8 50.1 1.0
C9 A:KA5609 2.7 49.4 1.0
C5 A:KA5609 2.8 47.7 1.0
N14 A:KA5609 2.9 47.0 1.0
N12 A:KA5609 3.1 43.7 1.0
O A:LEU164 3.2 34.7 1.0
C4 A:KA5609 3.3 44.9 1.0
C4N A:NDP610 3.7 63.6 1.0
C5N A:NDP610 3.7 63.4 1.0
OD1 A:ASN108 3.8 45.8 1.0
CB A:LEU164 3.8 33.6 1.0
CZ A:PHE58 3.8 40.7 1.0
ND2 A:ASN108 4.0 45.4 1.0
C8 A:KA5609 4.0 46.9 1.0
C6 A:KA5609 4.1 46.3 1.0
C A:LEU164 4.2 35.1 1.0
CE1 A:PHE58 4.2 42.0 1.0
C15 A:KA5609 4.3 44.7 1.0
CG A:ASN108 4.3 45.0 1.0
O A:HOH1089 4.3 47.4 1.0
CA A:LEU164 4.4 35.6 1.0
CE2 A:PHE58 4.5 43.1 1.0
C7 A:KA5609 4.5 45.3 1.0
N3 A:KA5609 4.6 45.4 1.0
CD1 A:LEU164 4.6 36.2 1.0
C3N A:NDP610 4.6 64.0 1.0
CG A:LEU164 4.7 33.8 1.0
C6N A:NDP610 4.8 63.0 1.0

Chlorine binding site 2 out of 2 in 3jsu

Go back to Chlorine Binding Sites List in 3jsu
Chlorine binding site 2 out of 2 in the Quadruple Mutant(N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase(Pfdhfr-Ts) Complexed with QN254, 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 QN254, Nadph, and Dump within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl609

b:79.4
occ:1.00
 CL13 B:KA5609 0.0 79.4 1.0
C10 B:KA5609 1.8 77.5 1.0
C9 B:KA5609 2.7 76.5 1.0
C5 B:KA5609 2.8 77.1 1.0
N14 B:KA5609 3.0 74.1 1.0
N12 B:KA5609 3.1 76.2 1.0
C4 B:KA5609 3.3 76.5 1.0
OD1 B:ASN108 3.3 89.6 1.0
C15 B:KA5609 3.5 71.2 1.0
O B:LEU164 3.6 65.5 1.0
C4N B:NDP610 3.6 90.6 1.0
C5N B:NDP610 3.7 90.6 1.0
ND2 B:ASN108 3.8 88.9 1.0
CB B:LEU164 3.8 66.8 1.0
CG B:ASN108 3.9 89.0 1.0
C8 B:KA5609 4.0 76.5 1.0
C6 B:KA5609 4.1 76.7 1.0
C B:LEU164 4.3 67.0 1.0
CZ B:PHE58 4.3 66.0 1.0
CA B:LEU164 4.4 66.9 1.0
CE1 B:PHE58 4.5 65.9 1.0
C3N B:NDP610 4.5 90.6 1.0
C7 B:KA5609 4.5 76.3 1.0
N3 B:KA5609 4.6 76.4 1.0
C6N B:NDP610 4.7 90.6 1.0
O7N B:NDP610 4.9 89.0 1.0
C16 B:KA5609 4.9 68.9 1.0
CG B:LEU164 4.9 67.1 1.0
CD1 B:LEU164 5.0 66.2 1.0
O B:GLY165 5.0 70.8 1.0

Reference:

A.Nzila, M.Rottmann, P.Chitnumsub, S.M.Kiara, S.Kamchonwongpaisan, C.Maneeruttanarungroj, S.Taweechai, B.K.Yeung, A.Goh, S.B.Lakshminarayana, B.Zou, J.Wong, N.L.Ma, M.Weaver, T.H.Keller, V.Dartois, S.Wittlin, R.Brun, Y.Yuthavong, T.T.Diagana. Preclinical Evaluation of the Antifolate QN254, 5-Chloro- N'6'-(2,5-Dimethoxy-Benzyl)-Quinazoline-2,4,6-Triamine, As An Antimalarial Drug Candidate Antimicrob.Agents Chemother. V. 54 2603 2010.
ISSN: ISSN 0066-4804
PubMed: 20350951
DOI: 10.1128/AAC.01526-09
Page generated: Sat Jul 20 22:12:00 2024

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