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Chlorine in PDB 4p01: Crystal Structure Analysis of Macrophage Migration Inhibitory Factor in Complex with N-[(4-Cyanophenyl)Methyl]Methanethioamide

Enzymatic activity of Crystal Structure Analysis of Macrophage Migration Inhibitory Factor in Complex with N-[(4-Cyanophenyl)Methyl]Methanethioamide

All present enzymatic activity of Crystal Structure Analysis of Macrophage Migration Inhibitory Factor in Complex with N-[(4-Cyanophenyl)Methyl]Methanethioamide:
5.3.2.1; 5.3.3.12;

Protein crystallography data

The structure of Crystal Structure Analysis of Macrophage Migration Inhibitory Factor in Complex with N-[(4-Cyanophenyl)Methyl]Methanethioamide, PDB code: 4p01 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) 25.07 / 2.07
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.144, 68.386, 87.685, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 22.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure Analysis of Macrophage Migration Inhibitory Factor in Complex with N-[(4-Cyanophenyl)Methyl]Methanethioamide (pdb code 4p01). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure Analysis of Macrophage Migration Inhibitory Factor in Complex with N-[(4-Cyanophenyl)Methyl]Methanethioamide, PDB code: 4p01:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4p01

Go back to Chlorine Binding Sites List in 4p01
Chlorine binding site 1 out of 3 in the Crystal Structure Analysis of Macrophage Migration Inhibitory Factor in Complex with N-[(4-Cyanophenyl)Methyl]Methanethioamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure Analysis of Macrophage Migration Inhibitory Factor in Complex with N-[(4-Cyanophenyl)Methyl]Methanethioamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:51.6
occ:1.00
 OG B:SER63 2.6 23.8 1.0
O B:ILE64 3.1 26.9 1.0
CE B:LYS32 3.3 36.0 1.0
CAG B:1ZW201 3.4 30.8 1.0
CAE B:1ZW201 3.5 31.2 1.0
N B:ILE64 3.5 20.8 1.0
NZ B:LYS32 3.7 41.8 1.0
CB B:SER63 3.8 22.7 1.0
CG B:PRO1 3.9 31.1 1.0
C B:ILE64 3.9 24.2 1.0
CD B:PRO1 3.9 27.6 1.0
CD B:LYS32 4.0 35.7 1.0
N B:PRO1 4.0 29.8 1.0
CG B:LYS32 4.1 34.9 1.0
CA B:SER63 4.1 19.9 1.0
CA B:ILE64 4.1 23.0 1.0
O B:GLY65 4.2 28.5 1.0
CAK B:1ZW201 4.2 27.7 1.0
C B:SER63 4.2 19.8 1.0
CB B:ILE64 4.4 21.8 1.0
CG B:LYS66 4.5 32.9 1.0
SAC B:1ZW201 4.5 30.0 1.0
NAJ B:1ZW201 4.5 31.5 1.0
CAM B:1ZW201 4.6 32.2 1.0
CA B:PRO1 4.7 28.1 1.0
CB B:PRO1 4.7 30.7 1.0
C B:GLY65 4.8 31.2 1.0
CB B:LYS66 4.8 29.9 1.0
CAL B:1ZW201 4.8 30.4 1.0
N B:GLY65 4.9 25.6 1.0

Chlorine binding site 2 out of 3 in 4p01

Go back to Chlorine Binding Sites List in 4p01
Chlorine binding site 2 out of 3 in the Crystal Structure Analysis of Macrophage Migration Inhibitory Factor in Complex with N-[(4-Cyanophenyl)Methyl]Methanethioamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure Analysis of Macrophage Migration Inhibitory Factor in Complex with N-[(4-Cyanophenyl)Methyl]Methanethioamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:46.5
occ:1.00
 O C:ILE37 2.8 26.5 1.0
OG1 C:THR23 2.8 22.4 1.0
N B:GLY51 3.0 31.4 1.0
O B:ALA48 3.2 24.6 1.0
CB B:ALA48 3.4 24.4 1.0
C B:ALA48 3.4 24.3 1.0
CA B:GLY51 3.5 28.4 1.0
N B:GLY50 3.6 25.0 1.0
N B:PHE49 3.6 23.8 1.0
CG2 C:THR23 3.7 24.6 1.0
CG2 C:VAL39 3.8 24.2 0.7
C C:ILE37 3.8 25.1 1.0
C B:PHE49 3.8 24.4 1.0
CB C:THR23 3.8 24.1 1.0
CA B:PHE49 3.8 23.9 1.0
CA B:ALA48 4.0 23.2 1.0
C B:GLY50 4.0 30.4 1.0
N C:VAL39 4.1 20.4 1.0
CA C:ALA38 4.1 19.8 1.0
CA B:GLY50 4.2 28.0 1.0
C C:ALA38 4.4 20.1 1.0
CG1 C:VAL39 4.4 23.0 0.7
C B:GLY51 4.4 28.3 1.0
N C:ALA38 4.4 21.8 1.0
CB C:VAL39 4.6 22.2 1.0
O B:PHE49 4.6 27.5 1.0
CG2 C:ILE37 4.7 27.9 1.0
N B:SER52 4.7 27.6 1.0
CG2 C:VAL39 4.8 22.8 0.3
CB C:ILE37 4.8 28.1 1.0
N B:ALA48 4.8 21.9 1.0
CA C:THR23 4.9 24.5 1.0
CA C:ILE37 4.9 27.2 1.0
CA C:VAL39 4.9 21.9 1.0
O C:PRO34 5.0 33.1 1.0

Chlorine binding site 3 out of 3 in 4p01

Go back to Chlorine Binding Sites List in 4p01
Chlorine binding site 3 out of 3 in the Crystal Structure Analysis of Macrophage Migration Inhibitory Factor in Complex with N-[(4-Cyanophenyl)Methyl]Methanethioamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure Analysis of Macrophage Migration Inhibitory Factor in Complex with N-[(4-Cyanophenyl)Methyl]Methanethioamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:35.8
occ:1.00
 OG1 A:THR23 2.8 15.9 1.0
O A:ILE37 2.8 14.4 1.0
N C:GLY51 2.9 17.9 1.0
C C:ALA48 3.4 18.9 1.0
O C:ALA48 3.4 17.2 1.0
N C:GLY50 3.4 15.9 1.0
CB C:ALA48 3.5 18.6 1.0
CA C:GLY51 3.5 18.4 1.0
CG2 A:THR23 3.5 18.2 1.0
N C:PHE49 3.6 17.9 1.0
CB A:THR23 3.7 18.4 1.0
C A:ILE37 3.8 14.7 1.0
C C:PHE49 3.8 15.7 1.0
CA C:PHE49 3.8 16.5 1.0
C C:GLY50 3.9 18.4 1.0
CG2 A:VAL39 4.0 16.1 0.3
CG2 A:VAL39 4.0 17.6 0.7
CA C:GLY50 4.0 15.9 1.0
CA C:ALA48 4.1 19.6 1.0
CA A:ALA38 4.2 12.7 1.0
N A:VAL39 4.2 12.7 1.0
N A:ALA38 4.4 13.3 1.0
C A:ALA38 4.4 13.2 1.0
C C:GLY51 4.4 19.1 1.0
CG1 A:VAL39 4.5 15.5 0.3
CG1 A:VAL39 4.5 16.1 0.7
O C:PHE49 4.6 14.0 1.0
CG2 A:ILE37 4.6 15.5 1.0
CB A:ILE37 4.7 15.9 1.0
N C:SER52 4.7 19.4 1.0
CA A:ILE37 4.8 15.8 1.0
CB A:VAL39 4.8 15.3 1.0
CA A:THR23 4.8 19.2 1.0
O A:PRO34 4.8 18.3 1.0
O C:GLY50 5.0 18.7 1.0
N C:ALA48 5.0 19.6 1.0

Reference:

G.Pantouris, E.Lolis. To Be Published To Be Published.
Page generated: Thu Jul 25 23:46:15 2024

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