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Chlorine 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:

Fluorine (F) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 8son

Go back to Chlorine Binding Sites List in 8son
Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl203

b:24.2
occ:1.00
 CLA A:30Y203 0.0 24.2 1.0
CAU A:30Y203 1.8 22.7 1.0
CAW A:30Y203 2.7 23.5 1.0
CAL A:30Y203 2.7 22.7 1.0
NAR A:30Y203 2.9 23.6 1.0
NZ A:LYS32 3.7 30.6 1.0
CAT A:30Y203 3.7 19.6 1.0
CE2 A:TYR36 3.9 19.1 1.0
CAI A:30Y203 4.0 24.5 1.0
CAN A:30Y203 4.1 13.8 1.0
SAC A:30Y203 4.1 18.7 1.0
CE A:LYS32 4.2 28.2 1.0
CD2 A:TYR36 4.3 17.8 1.0
CD A:LYS32 4.4 29.2 1.0
CAJ A:30Y203 4.5 22.4 1.0
OAB A:30Y203 4.7 18.9 1.0
CAY A:30Y203 4.7 17.0 1.0
CZ A:TYR36 5.0 22.4 1.0

Chlorine binding site 2 out of 2 in 8son

Go back to Chlorine Binding Sites List in 8son
Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl 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
B:Cl203

b:22.5
occ:1.00
 CLA B:30Y203 0.0 22.5 1.0
CAU B:30Y203 1.8 20.3 1.0
CAW B:30Y203 2.7 20.5 1.0
CAL B:30Y203 2.8 20.2 1.0
NAR B:30Y203 3.0 21.2 1.0
NZ B:LYS32 3.7 22.5 1.0
O B:HOH303 3.8 22.3 1.0
CAT B:30Y203 3.8 19.9 1.0
CE2 B:TYR36 3.8 19.2 1.0
CAN B:30Y203 4.0 16.2 1.0
CAI B:30Y203 4.1 21.9 1.0
SAC B:30Y203 4.1 18.9 1.0
CD2 B:TYR36 4.2 19.2 1.0
CE B:LYS32 4.4 22.6 1.0
CAJ B:30Y203 4.5 18.6 1.0
O B:HOH306 4.5 22.9 1.0
OAB B:30Y203 4.7 19.7 1.0
CD B:LYS32 4.7 22.2 1.0
CAY B:30Y203 4.7 21.0 1.0
CZ B:TYR36 4.8 20.3 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: Tue Jul 30 12:32:13 2024

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