Fluorine in PDB 8son: Crystal Structure of Macrophage Migration Inhibitory Factor in Complex with N-[3-(Trifluoromethyl)Phenyl]-3-(2-Chloroanilino)-2-Cyano-3- Thioxopropanamide

Enzymatic activity of Crystal Structure of Macrophage Migration Inhibitory Factor in Complex with N-[3-(Trifluoromethyl)Phenyl]-3-(2-Chloroanilino)-2-Cyano-3- Thioxopropanamide

All present enzymatic activity of Crystal Structure of Macrophage Migration Inhibitory Factor in Complex with N-[3-(Trifluoromethyl)Phenyl]-3-(2-Chloroanilino)-2-Cyano-3- Thioxopropanamide:
5.3.2.1; 5.3.3.12;

Protein crystallography data

The structure of Crystal Structure of Macrophage Migration Inhibitory Factor in Complex with N-[3-(Trifluoromethyl)Phenyl]-3-(2-Chloroanilino)-2-Cyano-3- Thioxopropanamide, PDB code: 8son was solved by G.Pantouris, E.Lolis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.66 / 1.63
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.534, 68.827, 89.329, 90, 90, 90
R / Rfree (%) 17 / 19.9

Other elements in 8son:

The structure of Crystal Structure of Macrophage Migration Inhibitory Factor in Complex with N-[3-(Trifluoromethyl)Phenyl]-3-(2-Chloroanilino)-2-Cyano-3- Thioxopropanamide also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Macrophage Migration Inhibitory Factor in Complex with N-[3-(Trifluoromethyl)Phenyl]-3-(2-Chloroanilino)-2-Cyano-3- Thioxopropanamide (pdb code 8son). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Macrophage Migration Inhibitory Factor in Complex with N-[3-(Trifluoromethyl)Phenyl]-3-(2-Chloroanilino)-2-Cyano-3- Thioxopropanamide, PDB code: 8son:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8son

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Fluorine binding site 1 out of 6 in the Crystal Structure of Macrophage Migration Inhibitory Factor in Complex with N-[3-(Trifluoromethyl)Phenyl]-3-(2-Chloroanilino)-2-Cyano-3- Thioxopropanamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Macrophage Migration Inhibitory Factor in Complex with N-[3-(Trifluoromethyl)Phenyl]-3-(2-Chloroanilino)-2-Cyano-3- Thioxopropanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:28.0
occ:1.00
 FAE A:30Y203 0.0 28.0 1.0
CAZ A:30Y203 1.2 32.4 1.0
FAD A:30Y203 2.0 29.1 1.0
FAF A:30Y203 2.0 32.0 1.0
CAX A:30Y203 2.2 20.9 1.0
CAO A:30Y203 2.8 20.9 1.0
CAP A:30Y203 3.3 23.3 1.0
CE1 A:TYR36 3.7 24.8 1.0
CAK A:30Y203 4.1 18.0 1.0
OH A:TYR36 4.4 21.7 1.0
CZ A:TYR36 4.5 22.4 1.0
CD1 A:TYR36 4.5 25.9 1.0
CAV A:30Y203 4.6 19.1 1.0
CAM A:30Y203 4.8 18.6 1.0
CB A:GLN35 4.9 17.9 1.0

Fluorine binding site 2 out of 6 in 8son

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Fluorine binding site 2 out of 6 in the Crystal Structure of Macrophage Migration Inhibitory Factor in Complex with N-[3-(Trifluoromethyl)Phenyl]-3-(2-Chloroanilino)-2-Cyano-3- Thioxopropanamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Macrophage Migration Inhibitory Factor in Complex with N-[3-(Trifluoromethyl)Phenyl]-3-(2-Chloroanilino)-2-Cyano-3- Thioxopropanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:32.0
occ:1.00
 FAF A:30Y203 0.0 32.0 1.0
CAZ A:30Y203 1.3 32.4 1.0
FAE A:30Y203 2.0 28.0 1.0
FAD A:30Y203 2.2 29.1 1.0
CAX A:30Y203 2.3 20.9 1.0
CAP A:30Y203 2.7 23.3 1.0
CAO A:30Y203 3.5 20.9 1.0
OH A:TYR36 3.7 21.7 1.0
O A:HOH341 3.7 21.8 1.0
CE1 A:TYR36 3.8 24.8 1.0
CZ A:TYR36 4.0 22.4 1.0
CAV A:30Y203 4.1 19.1 1.0
CH2 A:TRP108 4.4 18.1 1.0
OAB A:30Y203 4.4 18.9 1.0
CAK A:30Y203 4.6 18.0 1.0
CZ2 A:TRP108 4.8 16.7 1.0
CD1 A:TYR36 4.8 25.9 1.0
CAM A:30Y203 4.9 18.6 1.0
CE2 A:TYR36 5.0 19.1 1.0

Fluorine binding site 3 out of 6 in 8son

Go back to Fluorine Binding Sites List in 8son
Fluorine binding site 3 out of 6 in the Crystal Structure of Macrophage Migration Inhibitory Factor in Complex with N-[3-(Trifluoromethyl)Phenyl]-3-(2-Chloroanilino)-2-Cyano-3- Thioxopropanamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Macrophage Migration Inhibitory Factor in Complex with N-[3-(Trifluoromethyl)Phenyl]-3-(2-Chloroanilino)-2-Cyano-3- Thioxopropanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:29.1
occ:1.00
 FAD A:30Y203 0.0 29.1 1.0
CAZ A:30Y203 1.4 32.4 1.0
FAE A:30Y203 2.0 28.0 1.0
FAF A:30Y203 2.2 32.0 1.0
CAX A:30Y203 2.3 20.9 1.0
CAO A:30Y203 2.7 20.9 1.0
CH2 A:TRP108 3.5 18.1 1.0
CAP A:30Y203 3.5 23.3 1.0
CZ2 A:TRP108 3.6 16.7 1.0
CAK A:30Y203 4.0 18.0 1.0
CAV A:30Y203 4.7 19.1 1.0
CZ3 A:TRP108 4.7 18.8 1.0
CAM A:30Y203 4.8 18.6 1.0
CE2 A:TRP108 4.9 15.8 1.0

Fluorine binding site 4 out of 6 in 8son

Go back to Fluorine Binding Sites List in 8son
Fluorine binding site 4 out of 6 in the Crystal Structure of Macrophage Migration Inhibitory Factor in Complex with N-[3-(Trifluoromethyl)Phenyl]-3-(2-Chloroanilino)-2-Cyano-3- Thioxopropanamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Macrophage Migration Inhibitory Factor in Complex with N-[3-(Trifluoromethyl)Phenyl]-3-(2-Chloroanilino)-2-Cyano-3- Thioxopropanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F203

b:33.8
occ:1.00
 FAE B:30Y203 0.0 33.8 1.0
CAZ B:30Y203 1.3 30.2 1.0
FAF B:30Y203 1.9 30.3 1.0
FAD B:30Y203 2.1 28.4 1.0
CAX B:30Y203 2.2 19.6 1.0
CAP B:30Y203 2.8 20.8 1.0
CE1 B:TYR36 3.1 19.7 1.0
CZ B:TYR36 3.2 20.3 1.0
CAO B:30Y203 3.3 19.8 1.0
OH B:TYR36 3.4 19.6 1.0
CB B:GLN35 3.6 23.4 1.0
CD1 B:TYR36 3.8 20.3 1.0
CE2 B:TYR36 4.0 19.2 1.0
CAV B:30Y203 4.1 17.8 1.0
CG B:GLN35 4.2 23.6 1.0
CAK B:30Y203 4.5 20.1 1.0
CG B:TYR36 4.5 18.4 1.0
CD2 B:TYR36 4.5 19.2 1.0
O B:HOH306 4.6 22.9 1.0
CAM B:30Y203 4.8 19.5 1.0
C B:GLN35 4.9 19.5 1.0
CA B:GLN35 4.9 19.2 1.0

Fluorine binding site 5 out of 6 in 8son

Go back to Fluorine Binding Sites List in 8son
Fluorine binding site 5 out of 6 in the Crystal Structure of Macrophage Migration Inhibitory Factor in Complex with N-[3-(Trifluoromethyl)Phenyl]-3-(2-Chloroanilino)-2-Cyano-3- Thioxopropanamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Macrophage Migration Inhibitory Factor in Complex with N-[3-(Trifluoromethyl)Phenyl]-3-(2-Chloroanilino)-2-Cyano-3- Thioxopropanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F203

b:30.3
occ:1.00
 FAF B:30Y203 0.0 30.3 1.0
CAZ B:30Y203 1.2 30.2 1.0
FAE B:30Y203 1.9 33.8 1.0
FAD B:30Y203 2.0 28.4 1.0
CAX B:30Y203 2.3 19.6 1.0
CAP B:30Y203 2.8 20.8 1.0
CAO B:30Y203 3.4 19.8 1.0
OH B:TYR36 3.6 19.6 1.0
O B:HOH346 3.7 24.2 1.0
O B:HOH306 3.7 22.9 1.0
CZ B:TYR36 3.9 20.3 1.0
CAV B:30Y203 4.2 17.8 1.0
CE2 B:TYR36 4.4 19.2 1.0
CE1 B:TYR36 4.4 19.7 1.0
OAB B:30Y203 4.5 19.7 1.0
CAK B:30Y203 4.6 20.1 1.0
CH2 B:TRP108 4.8 16.9 1.0
CAM B:30Y203 4.9 19.5 1.0

Fluorine binding site 6 out of 6 in 8son

Go back to Fluorine Binding Sites List in 8son
Fluorine binding site 6 out of 6 in the Crystal Structure of Macrophage Migration Inhibitory Factor in Complex with N-[3-(Trifluoromethyl)Phenyl]-3-(2-Chloroanilino)-2-Cyano-3- Thioxopropanamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Macrophage Migration Inhibitory Factor in Complex with N-[3-(Trifluoromethyl)Phenyl]-3-(2-Chloroanilino)-2-Cyano-3- Thioxopropanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F203

b:28.4
occ:1.00
 FAD B:30Y203 0.0 28.4 1.0
CAZ B:30Y203 1.3 30.2 1.0
FAF B:30Y203 2.0 30.3 1.0
FAE B:30Y203 2.1 33.8 1.0
CAX B:30Y203 2.3 19.6 1.0
CAO B:30Y203 2.6 19.8 1.0
CAP B:30Y203 3.6 20.8 1.0
O A:HOH375 3.9 28.1 1.0
CAK B:30Y203 4.1 20.1 1.0
CB B:GLN35 4.5 23.4 1.0
CAV B:30Y203 4.7 17.8 1.0
CG B:GLN35 4.7 23.6 1.0
CAM B:30Y203 4.9 19.5 1.0
CZ2 B:TRP108 4.9 17.6 1.0
CH2 B:TRP108 5.0 16.9 1.0

Reference:

G.Pantouris, E.Lolis. Crystal Structure of the Macrophage Migration Inhibitory Factor in Complex with N-[3-(Trifluoromethyl)Phenyl]-3-(2-Chloroanilino) -2-Cyano-3-Thioxopropanamide To Be Published.
Page generated: Fri Aug 2 23:58:11 2024

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