Fluorine in PDB 6w59: Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC063)

The structure of Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC063), PDB code: 6w59 was solved by G.F.Mercaldi, M.Fagundes, J.N.Faria, A.T.Cordeiro, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.47 / 1.95
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	73.385, 73.385, 233.769, 90, 90, 90
R / Rfree (%)	19.1 / 21.1

The binding sites of Fluorine atom in the Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC063) (pdb code 6w59). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC063), PDB code: 6w59:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in the Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC063)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC063) within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:55.2 occ:1.00 F1 A:SZD602 0.0 55.2 1.0 C1 A:SZD602 1.4 52.1 1.0 C2 A:SZD602 2.3 56.5 1.0 C6 A:SZD602 2.3 50.0 1.0 NH1 A:ARG117 3.4 79.7 1.0 C3 A:SZD602 3.6 66.1 1.0 C5 A:SZD602 3.6 49.9 1.0 O A:ARG117 4.0 39.0 1.0 C4 A:SZD602 4.1 55.6 1.0 CD A:ARG117 4.3 78.9 1.0 CZ A:ARG117 4.5 87.5 1.0 F2 A:SZD602 4.7 70.6 1.0 CA A:ARG117 4.7 42.6 1.0 C7 A:SZD602 4.8 45.0 1.0 NE A:ARG117 4.8 86.9 1.0 C A:ARG117 4.8 41.9 1.0 CB A:ARG117 4.9 48.3 1.0

Fluorine binding site 2 out of 5 in the Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC063)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC063) within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:70.6 occ:1.00 F2 A:SZD602 0.0 70.6 1.0 C3 A:SZD602 1.4 66.1 1.0 C2 A:SZD602 2.3 56.5 1.0 C4 A:SZD602 2.4 55.6 1.0 O A:GLU118 3.0 42.4 1.0 C1 A:SZD602 3.6 52.1 1.0 C5 A:SZD602 3.7 49.9 1.0 C A:GLU118 3.7 36.6 1.0 O A:ARG117 3.8 39.0 1.0 CA A:ARG119 4.0 46.6 1.0 N A:ARG119 4.1 37.6 1.0 C6 A:SZD602 4.1 50.0 1.0 C A:ARG117 4.2 41.9 1.0 O A:PHE116 4.3 35.1 1.0 N A:GLU118 4.6 39.6 1.0 F1 A:SZD602 4.7 55.2 1.0 CG A:ARG119 4.7 66.5 1.0 CA A:GLU118 4.7 42.2 1.0 C A:ARG119 4.9 44.5 1.0 N A:GLY120 4.9 41.8 1.0 O A:HOH939 4.9 39.3 1.0 C7 A:SZD602 5.0 45.0 1.0 CA A:ARG117 5.0 42.6 1.0

Fluorine binding site 3 out of 5 in the Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC063)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC063) within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:48.1 occ:1.00 F3 A:SZD602 0.0 48.1 1.0 C20 A:SZD602 1.3 53.5 1.0 F4 A:SZD602 2.1 54.4 1.0 F5 A:SZD602 2.2 46.8 1.0 O4 A:SZD602 2.2 44.4 1.0 C17 A:SZD602 3.5 38.1 1.0 C18 A:SZD602 4.3 36.0 1.0 C16 A:SZD602 4.3 35.8 1.0 O A:HIS113 4.4 30.9 1.0 CD2 A:HIS113 4.5 31.6 1.0

Fluorine binding site 4 out of 5 in the Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC063)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC063) within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:54.4 occ:1.00 F4 A:SZD602 0.0 54.4 1.0 C20 A:SZD602 1.3 53.5 1.0 F3 A:SZD602 2.1 48.1 1.0 O4 A:SZD602 2.2 44.4 1.0 F5 A:SZD602 2.2 46.8 1.0 C17 A:SZD602 2.7 38.1 1.0 C16 A:SZD602 3.0 35.8 1.0 CB A:HIS113 3.2 32.2 1.0 O A:HIS113 3.3 30.9 1.0 CD2 A:HIS113 3.6 31.6 1.0 CG A:HIS113 3.7 29.3 1.0 C18 A:SZD602 3.7 36.0 1.0 C A:HIS113 3.8 29.7 1.0 CA A:HIS113 4.0 30.6 1.0 CD2 A:PHE116 4.1 40.0 1.0 C15 A:SZD602 4.2 34.3 1.0 C19 A:SZD602 4.7 36.9 1.0 CE2 A:PHE116 4.7 35.7 1.0 NE2 A:HIS113 4.8 30.4 1.0 CG A:PHE116 4.8 38.0 1.0 N A:LEU114 4.8 33.1 1.0 C14 A:SZD602 4.9 37.5 1.0 CB A:PHE116 4.9 35.6 1.0 ND1 A:HIS113 4.9 33.9 1.0

Fluorine binding site 5 out of 5 in the Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC063)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC063) within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:46.8 occ:1.00 F5 A:SZD602 0.0 46.8 1.0 C20 A:SZD602 1.3 53.5 1.0 F4 A:SZD602 2.2 54.4 1.0 F3 A:SZD602 2.2 48.1 1.0 O4 A:SZD602 2.2 44.4 1.0 C17 A:SZD602 2.7 38.1 1.0 C18 A:SZD602 2.9 36.0 1.0 O A:HIS113 3.5 30.9 1.0 C16 A:SZD602 3.8 35.8 1.0 CB A:PHE116 4.1 35.6 1.0 C19 A:SZD602 4.1 36.9 1.0 CD2 A:PHE116 4.3 40.0 1.0 C A:HIS113 4.5 29.7 1.0 CG A:PHE116 4.6 38.0 1.0 C15 A:SZD602 4.8 34.3 1.0 CB A:HIS113 4.9 32.2 1.0 C14 A:SZD602 4.9 37.5 1.0 N A:ARG117 5.0 34.7 1.0

G.F.Mercaldi, M.Fagundes, J.N.Faria, F.F.Naciuk, M.Bruder, A.T.Cordeiro. Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitors To Be Published.