Chlorine in PDB 6lh9: Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Compound 46 and Nadph

Protein crystallography data

The structure of Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Compound 46 and Nadph, PDB code: 6lh9 was solved by J.Vanichtanankul, D.Vitsupakorn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.95 / 2.64
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.703, 155.878, 164.800, 90.00, 90.00, 90.00
R / Rfree (%) 25.2 / 33.2

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 Compound 46 and Nadph (pdb code 6lh9). 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 Compound 46 and Nadph, PDB code: 6lh9:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6lh9

Go back to Chlorine Binding Sites List in 6lh9
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 Compound 46 and Nadph


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 Compound 46 and Nadph within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl802

b:64.1
occ:1.00
CL A:EA0802 0.0 64.1 1.0
CAR A:EA0802 1.7 55.2 1.0
CAS A:EA0802 2.7 57.2 1.0
CAQ A:EA0802 2.7 52.5 1.0
H16 A:EA0802 2.8 57.2 1.0
H15 A:EA0802 2.8 52.5 1.0
HD2 A:PHE116 2.9 74.9 1.0
HD2 A:PRO113 3.0 51.4 1.0
HG23 A:ILE112 3.2 52.6 1.0
CD2 A:PHE116 3.5 74.9 1.0
HD3 A:PRO113 3.6 51.4 1.0
HB2 A:PHE116 3.7 64.5 1.0
CD A:PRO113 3.7 51.4 1.0
HB3 A:PHE116 3.9 64.5 1.0
CAT A:EA0802 4.0 58.8 1.0
CAP A:EA0802 4.0 51.1 1.0
HG2 A:PRO113 4.1 56.9 1.0
CG A:PHE116 4.1 74.0 1.0
CB A:PHE116 4.1 64.5 1.0
CG2 A:ILE112 4.1 52.6 1.0
CE2 A:PHE116 4.2 81.2 1.0
HE2 A:PHE116 4.3 81.2 1.0
HA A:ILE112 4.3 49.7 1.0
HG21 A:ILE112 4.3 52.6 1.0
CG A:PRO113 4.5 56.9 1.0
CAO A:EA0802 4.5 53.2 1.0
SD A:MET55 4.5 56.5 1.0
HG22 A:ILE112 4.6 52.6 1.0
H17 A:EA0802 4.7 58.8 1.0
H14 A:EA0802 4.7 51.1 1.0
HG12 A:ILE112 4.8 55.3 1.0
HD22 A:LEU119 4.9 36.1 1.0
N A:PRO113 4.9 49.3 1.0

Chlorine binding site 2 out of 2 in 6lh9

Go back to Chlorine Binding Sites List in 6lh9
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 Compound 46 and Nadph


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 Compound 46 and Nadph within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl901

b:0.4
occ:1.00
CL B:EA0901 0.0 0.4 1.0
CAR B:EA0901 1.7 0.9 1.0
CAS B:EA0901 2.7 0.1 1.0
CAQ B:EA0901 2.7 98.8 1.0
H16 B:EA0901 2.8 0.1 1.0
H15 B:EA0901 2.8 98.8 1.0
HD2 B:PRO113 3.2 0.1 1.0
HE2 B:PHE116 3.8 0.3 1.0
HG23 B:ILE112 3.9 0.3 1.0
CAT B:EA0901 4.0 0.6 1.0
CAP B:EA0901 4.0 94.5 1.0
CD B:PRO113 4.1 0.1 1.0
HD2 B:PHE116 4.1 0.7 1.0
HE1 B:MET55 4.2 71.5 1.0
HD3 B:PRO113 4.2 0.1 1.0
SD B:MET55 4.2 77.4 1.0
HG2 B:PRO113 4.3 0.3 1.0
CE2 B:PHE116 4.4 0.3 1.0
HA B:ILE112 4.4 0.7 1.0
CAO B:EA0901 4.5 95.9 1.0
CD2 B:PHE116 4.6 0.7 1.0
CE B:MET55 4.7 71.5 1.0
H17 B:EA0901 4.7 0.6 1.0
H14 B:EA0901 4.7 94.5 1.0
CG B:PRO113 4.7 0.3 1.0
HG12 B:ILE112 4.8 0.3 1.0
CG2 B:ILE112 4.9 0.3 1.0
HE2 B:MET55 5.0 71.5 1.0

Reference:

S.Kamchonwongpaisan, N.Charoensetakul, C.Srisuwannaket, S.Taweechai, R.Rattanajak, J.Vanichtanankul, D.Vitsupakorn, U.Arwon, C.Thongpanchang, B.Tarnchompoo, T.Vilaivan, Y.Yuthavong. Flexible Diaminodihydrotriazine Inhibitors of Plasmodium Falciparum Dihydrofolate Reductase: Binding Strengths, Modes of Binding and Their Antimalarial Activities. Eur.J.Med.Chem. V. 195 12263 2020.
ISSN: ISSN 0223-5234
PubMed: 32294614
DOI: 10.1016/J.EJMECH.2020.112263
Page generated: Sat Dec 12 13:18:17 2020

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