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Fluorine in PDB 6w57: Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC069)

Protein crystallography data

The structure of Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC069), PDB code: 6w57 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) 43.19 / 1.78
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 73.365, 73.365, 233.185, 90, 90, 90
R / Rfree (%) 17.8 / 20.1

Other elements in 6w57:

The structure of Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC069) also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC069) (pdb code 6w57). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC069), PDB code: 6w57:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6w57

Go back to Fluorine Binding Sites List in 6w57
Fluorine binding site 1 out of 4 in the Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC069)


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 (MEC069) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:34.2
occ:1.00
F1 A:SZG602 0.0 34.2 1.0
C1 A:SZG602 1.4 30.1 1.0
C2 A:SZG602 2.3 33.3 1.0
C6 A:SZG602 2.4 29.8 1.0
O A:GLU118 3.3 27.5 1.0
C A:GLU118 3.3 27.6 1.0
O A:ARG117 3.4 27.9 1.0
N A:ARG119 3.4 25.7 1.0
CA A:ARG119 3.5 29.3 1.0
C3 A:SZG602 3.5 29.7 1.0
C5 A:SZG602 3.6 27.0 1.0
C A:ARG117 3.7 28.8 1.0
O A:HOH819 3.8 28.8 1.0
N A:GLU118 4.0 26.2 1.0
O A:PHE116 4.0 22.5 1.0
C4 A:SZG602 4.1 28.8 1.0
CA A:GLU118 4.2 26.2 1.0
O A:HOH996 4.2 49.2 1.0
CA A:ARG117 4.4 30.6 1.0
CB A:ARG119 4.4 37.3 1.0
C A:ARG119 4.6 28.1 1.0
F2 A:SZG602 4.6 32.0 1.0
N A:GLY120 4.6 26.6 1.0
C7 A:SZG602 4.9 24.5 1.0
O A:HOH871 4.9 50.0 1.0
C A:PHE116 5.0 24.5 1.0
CG A:ARG119 5.0 39.7 1.0

Fluorine binding site 2 out of 4 in 6w57

Go back to Fluorine Binding Sites List in 6w57
Fluorine binding site 2 out of 4 in the Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC069)


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 (MEC069) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:32.0
occ:1.00
F2 A:SZG602 0.0 32.0 1.0
C3 A:SZG602 1.4 29.7 1.0
C2 A:SZG602 2.3 33.3 1.0
C4 A:SZG602 2.4 28.8 1.0
C1 A:SZG602 3.5 30.1 1.0
C5 A:SZG602 3.6 27.0 1.0
C6 A:SZG602 4.1 29.8 1.0
O A:ARG117 4.5 27.9 1.0
F1 A:SZG602 4.6 34.2 1.0
O A:HOH996 4.7 49.2 1.0
C7 A:SZG602 4.9 24.5 1.0
CA A:ARG117 5.0 30.6 1.0

Fluorine binding site 3 out of 4 in 6w57

Go back to Fluorine Binding Sites List in 6w57
Fluorine binding site 3 out of 4 in the Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC069)


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 (MEC069) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:39.7
occ:1.00
F3 A:SZG602 0.0 39.7 1.0
C20 A:SZG602 1.3 37.0 1.0
F4 A:SZG602 2.1 48.2 1.0
O4 A:SZG602 2.2 31.8 1.0
C17 A:SZG602 2.7 27.5 1.0
C16 A:SZG602 2.9 23.9 1.0
O A:HIS113 3.5 21.8 1.0
CG A:ARG117 3.7 52.9 1.0
CD A:ARG117 3.8 62.4 1.0
C18 A:SZG602 3.9 24.3 1.0
CB A:PHE116 4.0 20.4 1.0
C15 A:SZG602 4.2 23.1 1.0
CD2 A:PHE116 4.4 19.5 1.0
C A:HIS113 4.6 22.1 1.0
CG A:PHE116 4.6 20.9 1.0
C19 A:SZG602 4.9 23.3 1.0
NE A:ARG117 4.9 71.5 1.0
C14 A:SZG602 5.0 23.5 1.0
N A:ARG117 5.0 26.0 1.0

Fluorine binding site 4 out of 4 in 6w57

Go back to Fluorine Binding Sites List in 6w57
Fluorine binding site 4 out of 4 in the Trypanosoma Cruzi Malic Enzyme in Complex with Inhibitor (MEC069)


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 (MEC069) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:48.2
occ:1.00
F4 A:SZG602 0.0 48.2 1.0
C20 A:SZG602 1.3 37.0 1.0
O4 A:SZG602 2.1 31.8 1.0
F3 A:SZG602 2.1 39.7 1.0
C17 A:SZG602 2.7 27.5 1.0
O A:HIS113 3.1 21.8 1.0
C18 A:SZG602 3.2 24.3 1.0
CB A:HIS113 3.3 22.6 1.0
CD2 A:HIS113 3.6 22.7 1.0
C16 A:SZG602 3.7 23.9 1.0
C A:HIS113 3.7 22.1 1.0
CG A:HIS113 3.7 22.3 1.0
CA A:HIS113 3.9 21.2 1.0
CD2 A:PHE116 4.0 19.5 1.0
C19 A:SZG602 4.3 23.3 1.0
N A:LEU114 4.7 23.4 1.0
CG A:PHE116 4.7 20.9 1.0
CE2 A:PHE116 4.7 23.1 1.0
C15 A:SZG602 4.7 23.1 1.0
CB A:PHE116 4.7 20.4 1.0
NE2 A:HIS113 4.9 23.3 1.0
C14 A:SZG602 5.0 23.5 1.0

Reference:

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.
Page generated: Fri Aug 2 03:35:47 2024

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