Fluorine in PDB 1vyq: Novel Inhibitors of Plasmodium Falciparum Dutpase Provide A Platform For Anti-Malarial Drug Design

All present enzymatic activity of Novel Inhibitors of Plasmodium Falciparum Dutpase Provide A Platform For Anti-Malarial Drug Design:
3.6.1.23;

The structure of Novel Inhibitors of Plasmodium Falciparum Dutpase Provide A Platform For Anti-Malarial Drug Design, PDB code: 1vyq was solved by J.L.Whittingham, I.Leal, G.Kasinathan, C.Nguyen, E.Bell, A.F.Jones, C.Berry, A.Benito, J.P.Turkenburg, E.J.Dodson, L.M.Ruiz Perez, A.J.Wilkinson, N.G.Johansson, R.Brun, I.H.Gilbert, D.Gonzalez Pacanowska, K.S.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.0 / 2.4
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	62.830, 62.830, 121.527, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 29.5

The binding sites of Fluorine atom in the Novel Inhibitors of Plasmodium Falciparum Dutpase Provide A Platform For Anti-Malarial Drug Design (pdb code 1vyq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Novel Inhibitors of Plasmodium Falciparum Dutpase Provide A Platform For Anti-Malarial Drug Design, PDB code: 1vyq:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Novel Inhibitors of Plasmodium Falciparum Dutpase Provide A Platform For Anti-Malarial Drug Design


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Novel Inhibitors of Plasmodium Falciparum Dutpase Provide A Platform For Anti-Malarial Drug Design within 5.0Å range: probe atom residue distance (Å) B Occ A:F1160 b:38.7 occ:1.00 F3' A:DUX1160 0.0 38.7 1.0 C3' A:DUX1160 1.3 40.1 1.0 C4' A:DUX1160 2.3 41.7 1.0 C2' A:DUX1160 2.4 38.6 1.0 C5' A:DUX1160 3.2 42.7 1.0 O4' A:DUX1160 3.3 43.1 1.0 C1' A:DUX1160 3.4 38.8 1.0 O A:HOH2034 3.5 47.7 1.0 O A:HOH2032 3.6 60.4 1.0 CD1 A:TYR112 3.9 29.1 1.0 CE1 A:TYR112 4.1 32.0 1.0 O5' A:DUX1160 4.3 46.3 1.0 N1 A:DUX1160 4.4 38.5 1.0 O A:HOH2052 4.5 56.9 1.0 C6 A:DUX1160 4.5 41.3 1.0 CG A:TYR112 4.5 32.3 1.0 CZ A:TYR112 4.9 32.2 1.0

Fluorine binding site 2 out of 3 in the Novel Inhibitors of Plasmodium Falciparum Dutpase Provide A Platform For Anti-Malarial Drug Design


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Novel Inhibitors of Plasmodium Falciparum Dutpase Provide A Platform For Anti-Malarial Drug Design within 5.0Å range: probe atom residue distance (Å) B Occ B:F1160 b:41.6 occ:0.50 F3' B:DUX1160 0.0 41.6 0.5 C3' B:DUX1160 1.4 40.0 0.5 C4' B:DUX1160 2.3 40.9 0.5 C2' B:DUX1160 2.5 38.5 0.5 C5' B:DUX1160 3.0 40.2 0.5 O4' B:DUX1160 3.4 40.7 0.5 C1' B:DUX1160 3.6 39.1 0.5 CE1 B:TYR112 4.0 47.0 1.0 CD1 B:TYR112 4.2 49.2 1.0 O5' B:DUX1160 4.3 40.8 0.5 N1 B:DUX1160 4.7 39.0 0.5 OD2 B:ASP109 4.7 39.8 0.5 CZ B:TYR112 4.8 49.5 1.0 C31 B:DUX1160 4.8 42.7 0.5 C6 B:DUX1160 4.9 37.2 0.5

Fluorine binding site 3 out of 3 in the Novel Inhibitors of Plasmodium Falciparum Dutpase Provide A Platform For Anti-Malarial Drug Design


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Novel Inhibitors of Plasmodium Falciparum Dutpase Provide A Platform For Anti-Malarial Drug Design within 5.0Å range: probe atom residue distance (Å) B Occ C:F1160 b:33.6 occ:1.00 F3' C:DUX1160 0.0 33.6 1.0 C3' C:DUX1160 1.4 32.1 1.0 C2' C:DUX1160 2.3 30.0 1.0 C4' C:DUX1160 2.4 28.5 1.0 C5' C:DUX1160 3.4 26.4 1.0 CD1 C:TYR112 3.4 28.0 1.0 O4' C:DUX1160 3.4 29.8 1.0 C1' C:DUX1160 3.5 28.6 1.0 O C:HOH2034 3.5 39.4 1.0 CE1 C:TYR112 3.5 28.1 1.0 CG C:TYR112 4.1 29.8 1.0 CZ C:TYR112 4.4 26.6 1.0 N1 C:DUX1160 4.5 26.6 1.0 O5' C:DUX1160 4.5 23.1 1.0 C6 C:DUX1160 4.6 27.4 1.0 CB C:TYR112 4.8 34.0 1.0 CD2 C:TYR112 4.8 27.4 1.0 CE2 C:TYR112 4.9 28.4 1.0

J.L.Whittingham, I.Leal, C.Nguyen, G.Kasinathan, E.Bell, A.F.Jones, C.Berry, A.Benito, J.P.Turkenburg, E.J.Dodson, L.M.Ruiz Perez, A.J.Wilkinson, N.G.Johansson, R.Brun, I.H.Gilbert, D.Gonzalez Pacanowska, K.S.Wilson. Dutpase As A Platform For Antimalarial Drug Design: Structural Basis For the Selectivity of A Class of Nucleoside Inhibitors. Structure V. 13 329 2005.
ISSN: ISSN 0969-2126
PubMed: 15698576
DOI: 10.1016/J.STR.2004.11.015