Fluorine in PDB 7sqm: Discovery and Preclinical Pharmacology of INE963, A Potent and Fast- Acting Blood-Stage Antimalarial with A High Barrier to Resistance and Potential For Single-Dose Cure in Uncomplicated Malaria

Enzymatic activity of Discovery and Preclinical Pharmacology of INE963, A Potent and Fast- Acting Blood-Stage Antimalarial with A High Barrier to Resistance and Potential For Single-Dose Cure in Uncomplicated Malaria

All present enzymatic activity of Discovery and Preclinical Pharmacology of INE963, A Potent and Fast- Acting Blood-Stage Antimalarial with A High Barrier to Resistance and Potential For Single-Dose Cure in Uncomplicated Malaria:
2.7.11.1;

Protein crystallography data

The structure of Discovery and Preclinical Pharmacology of INE963, A Potent and Fast- Acting Blood-Stage Antimalarial with A High Barrier to Resistance and Potential For Single-Dose Cure in Uncomplicated Malaria, PDB code: 7sqm was solved by W.Shu, F.Yokokawa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 57.48 / 1.78
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 73.026, 77.045, 86.308, 90, 90, 90
R / Rfree (%) 17.3 / 20.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Discovery and Preclinical Pharmacology of INE963, A Potent and Fast- Acting Blood-Stage Antimalarial with A High Barrier to Resistance and Potential For Single-Dose Cure in Uncomplicated Malaria (pdb code 7sqm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Discovery and Preclinical Pharmacology of INE963, A Potent and Fast- Acting Blood-Stage Antimalarial with A High Barrier to Resistance and Potential For Single-Dose Cure in Uncomplicated Malaria, PDB code: 7sqm:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7sqm

Go back to Fluorine Binding Sites List in 7sqm
Fluorine binding site 1 out of 2 in the Discovery and Preclinical Pharmacology of INE963, A Potent and Fast- Acting Blood-Stage Antimalarial with A High Barrier to Resistance and Potential For Single-Dose Cure in Uncomplicated Malaria


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery and Preclinical Pharmacology of INE963, A Potent and Fast- Acting Blood-Stage Antimalarial with A High Barrier to Resistance and Potential For Single-Dose Cure in Uncomplicated Malaria within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:33.1
occ:1.00
 F A:A5G801 0.0 33.1 1.0
C13 A:A5G801 1.4 18.1 1.0
C14 A:A5G801 2.3 15.6 1.0
C12 A:A5G801 2.4 19.1 1.0
H16 A:A5G801 2.6 18.6 1.0
H15 A:A5G801 2.6 22.8 1.0
NZ A:LYS511 3.2 25.7 1.0
O A:HOH1099 3.3 18.4 1.0
CD A:LYS511 3.4 15.3 1.0
C15 A:A5G801 3.6 13.2 1.0
C11 A:A5G801 3.6 17.2 1.0
O A:HOH1066 3.6 17.1 1.0
CA A:ASP687 3.7 14.4 1.0
CE2 A:PHE605 3.8 10.6 1.0
O A:HOH1194 3.8 35.4 1.0
CE A:LYS511 3.9 28.3 1.0
N A:ASP687 3.9 10.8 1.0
CZ A:PHE605 4.0 11.8 1.0
C10 A:A5G801 4.1 14.4 1.0
CB A:ASP687 4.2 20.0 1.0
OE1 A:GLU535 4.2 27.8 1.0
OD1 A:ASP687 4.5 21.9 1.0
CD2 A:PHE605 4.5 12.8 1.0
H14 A:A5G801 4.5 20.6 1.0
O A:HOH1291 4.6 42.7 1.0
CG A:LYS511 4.6 13.1 1.0
CG A:ASP687 4.6 28.7 1.0
F1 A:A5G801 4.7 20.7 1.0
CB A:LYS511 4.7 11.5 1.0
CE1 A:PHE605 4.8 10.7 1.0
C A:ASP687 4.9 16.1 1.0
CB A:ILE686 4.9 11.1 1.0
N A:TYR688 5.0 15.3 1.0

Fluorine binding site 2 out of 2 in 7sqm

Go back to Fluorine Binding Sites List in 7sqm
Fluorine binding site 2 out of 2 in the Discovery and Preclinical Pharmacology of INE963, A Potent and Fast- Acting Blood-Stage Antimalarial with A High Barrier to Resistance and Potential For Single-Dose Cure in Uncomplicated Malaria


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery and Preclinical Pharmacology of INE963, A Potent and Fast- Acting Blood-Stage Antimalarial with A High Barrier to Resistance and Potential For Single-Dose Cure in Uncomplicated Malaria within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:20.7
occ:1.00
 F1 A:A5G801 0.0 20.7 1.0
C15 A:A5G801 1.3 13.2 1.0
C14 A:A5G801 2.3 15.6 1.0
C10 A:A5G801 2.3 14.4 1.0
H13 A:A5G801 2.4 15.2 1.0
H16 A:A5G801 2.6 18.6 1.0
C7 A:A5G801 2.8 12.1 1.0
C8 A:A5G801 2.8 12.8 1.0
CG A:PHE605 3.3 9.7 1.0
CB A:PHE605 3.3 10.1 1.0
CG1 A:ILE557 3.4 15.7 1.0
CG2 A:ILE686 3.5 14.9 1.0
CG2 A:ILE557 3.5 11.6 1.0
C13 A:A5G801 3.5 18.1 1.0
C11 A:A5G801 3.6 17.2 1.0
CD1 A:PHE605 3.6 10.9 1.0
CD2 A:PHE605 3.7 12.8 1.0
CB A:ILE557 4.0 12.8 1.0
CB A:ILE686 4.1 11.1 1.0
C12 A:A5G801 4.1 19.1 1.0
N3 A:A5G801 4.1 14.3 1.0
N4 A:A5G801 4.2 14.2 1.0
O A:GLU606 4.2 13.3 1.0
CE1 A:PHE605 4.3 10.7 1.0
O A:HOH1099 4.3 18.4 1.0
CD1 A:ILE557 4.4 16.5 1.0
CE2 A:PHE605 4.4 10.6 1.0
H14 A:A5G801 4.5 20.6 1.0
F A:A5G801 4.7 33.1 1.0
CZ A:PHE605 4.7 11.8 1.0
C9 A:A5G801 4.7 14.4 1.0
CD1 A:ILE686 4.8 12.9 1.0
CA A:PHE605 4.8 10.6 1.0

Reference:

W.O.Rogers, C.Wongsrichanalai. Failure of Artesunate-Mefloquine Combination Therapy For Uncompli-Cated Plasmodium Falciparum Malaria in Southern Cambodia. Malar. J. V., 10 8 2009.
ISSN: ESSN 1475-2875
Page generated: Fri Aug 2 13:04:22 2024

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