Atomistry » Fluorine » PDB 7s76-7ss6 » 7sqm
Atomistry »
  Fluorine »
    PDB 7s76-7ss6 »
      7sqm »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy