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Chlorine in PDB 3um8: Wild-Type Plasmodium Falciparum Dhfr-Ts Complexed with Cycloguanil and Nadph

Enzymatic activity of Wild-Type Plasmodium Falciparum Dhfr-Ts Complexed with Cycloguanil and Nadph

All present enzymatic activity of Wild-Type Plasmodium Falciparum Dhfr-Ts Complexed with Cycloguanil and Nadph:
1.5.1.3; 2.1.1.45;

Protein crystallography data

The structure of Wild-Type Plasmodium Falciparum Dhfr-Ts Complexed with Cycloguanil and Nadph, PDB code: 3um8 was solved by J.Vanichtanankul, P.Chitnumsub, S.Kamchonwongpaisan, Y.Yuthavong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.16 / 2.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.761, 157.538, 164.509, 90.00, 90.00, 90.00
R / Rfree (%) 21.2 / 25.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Wild-Type Plasmodium Falciparum Dhfr-Ts Complexed with Cycloguanil and Nadph (pdb code 3um8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Wild-Type Plasmodium Falciparum Dhfr-Ts Complexed with Cycloguanil and Nadph, PDB code: 3um8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3um8

Go back to Chlorine Binding Sites List in 3um8
Chlorine binding site 1 out of 2 in the Wild-Type Plasmodium Falciparum Dhfr-Ts Complexed with Cycloguanil and Nadph


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Wild-Type Plasmodium Falciparum Dhfr-Ts Complexed with Cycloguanil and Nadph within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:44.5
occ:1.00
CL17 A:1CY609 0.0 44.5 1.0
C14 A:1CY609 1.6 39.0 1.0
C13 A:1CY609 2.6 38.2 1.0
C15 A:1CY609 2.7 37.9 1.0
O A:SER108 3.2 43.3 1.0
CG1 A:ILE112 3.5 47.4 1.0
OG A:SER111 3.7 50.1 1.0
C A:SER108 3.7 43.7 1.0
CB A:SER108 3.8 44.9 1.0
CD1 A:ILE112 3.9 45.4 1.0
C12 A:1CY609 4.0 35.4 1.0
C16 A:1CY609 4.0 36.4 1.0
CA A:SER108 4.0 43.6 1.0
O A:HOH1390 4.3 77.3 1.0
C11 A:1CY609 4.6 36.2 1.0
O A:HOH1307 4.7 60.9 1.0
N A:TRP109 4.7 43.0 1.0
OG A:SER108 4.7 48.0 1.0
SD A:MET104 4.8 39.4 1.0
CD1 A:ILE164 4.9 36.3 1.0
CB A:ILE112 4.9 47.6 1.0
N A:ILE112 5.0 49.0 1.0

Chlorine binding site 2 out of 2 in 3um8

Go back to Chlorine Binding Sites List in 3um8
Chlorine binding site 2 out of 2 in the Wild-Type Plasmodium Falciparum Dhfr-Ts Complexed with Cycloguanil and Nadph


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Wild-Type Plasmodium Falciparum Dhfr-Ts Complexed with Cycloguanil and Nadph within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl709

b:90.7
occ:1.00
CL17 B:1CY709 0.0 90.7 1.0
C14 B:1CY709 1.7 89.8 1.0
C13 B:1CY709 2.7 89.5 1.0
C15 B:1CY709 2.7 88.6 1.0
CG1 B:ILE112 3.4 87.9 1.0
O B:SER108 3.5 90.0 1.0
OG B:SER111 3.7 90.7 1.0
C B:SER108 3.8 90.4 1.0
CD1 B:ILE112 3.8 87.5 1.0
CB B:SER108 3.9 90.7 1.0
C12 B:1CY709 4.0 87.9 1.0
C16 B:1CY709 4.1 87.4 1.0
CA B:SER108 4.1 90.4 1.0
O B:HOH1398 4.2 76.9 1.0
N B:TRP109 4.6 90.5 1.0
OG B:SER108 4.6 90.7 1.0
C11 B:1CY709 4.6 86.9 1.0
CB B:ILE112 4.8 89.0 1.0
N B:ILE112 4.9 89.1 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: Sun Jul 21 06:13:06 2024

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