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Fluorine in PDB 6i0l: Crystal Structure of Human Carbonic Anhydrase I in Complex with the 1- [4-Chloro-3-(Trifluoromethyl)Phenyl]-3-[2-(4-Sulfamoylphenyl) Ethyl]Urea Inhibitor

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 1- [4-Chloro-3-(Trifluoromethyl)Phenyl]-3-[2-(4-Sulfamoylphenyl) Ethyl]Urea Inhibitor

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 1- [4-Chloro-3-(Trifluoromethyl)Phenyl]-3-[2-(4-Sulfamoylphenyl) Ethyl]Urea Inhibitor:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 1- [4-Chloro-3-(Trifluoromethyl)Phenyl]-3-[2-(4-Sulfamoylphenyl) Ethyl]Urea Inhibitor, PDB code: 6i0l was solved by M.Ferraroni, C.T.Supuran, M.Bozdag, D.Chiapponi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.60 / 1.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.461, 70.453, 121.560, 90.00, 90.00, 90.00
R / Rfree (%) 20.4 / 23.7

Other elements in 6i0l:

The structure of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 1- [4-Chloro-3-(Trifluoromethyl)Phenyl]-3-[2-(4-Sulfamoylphenyl) Ethyl]Urea Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 1 atom
Zinc (Zn) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 1- [4-Chloro-3-(Trifluoromethyl)Phenyl]-3-[2-(4-Sulfamoylphenyl) Ethyl]Urea Inhibitor (pdb code 6i0l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 1- [4-Chloro-3-(Trifluoromethyl)Phenyl]-3-[2-(4-Sulfamoylphenyl) Ethyl]Urea Inhibitor, PDB code: 6i0l:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6i0l

Go back to Fluorine Binding Sites List in 6i0l
Fluorine binding site 1 out of 3 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 1- [4-Chloro-3-(Trifluoromethyl)Phenyl]-3-[2-(4-Sulfamoylphenyl) Ethyl]Urea Inhibitor


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 Human Carbonic Anhydrase I in Complex with the 1- [4-Chloro-3-(Trifluoromethyl)Phenyl]-3-[2-(4-Sulfamoylphenyl) Ethyl]Urea Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:96.7
occ:1.00
 F25 B:GZH302 0.0 96.7 1.0
C24 B:GZH302 1.3 97.2 1.0
F26 B:GZH302 2.1 0.2 1.0
F27 B:GZH302 2.1 0.9 1.0
C22 B:GZH302 2.4 90.5 1.0
C21 B:GZH302 2.8 92.2 1.0
CL1 B:GZH302 2.8 0.0 1.0
C23 B:GZH302 3.5 78.2 1.0
C20 B:GZH302 4.0 86.8 1.0
C18 B:GZH302 4.6 72.2 1.0
C19 B:GZH302 4.7 77.2 1.0

Fluorine binding site 2 out of 3 in 6i0l

Go back to Fluorine Binding Sites List in 6i0l
Fluorine binding site 2 out of 3 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 1- [4-Chloro-3-(Trifluoromethyl)Phenyl]-3-[2-(4-Sulfamoylphenyl) Ethyl]Urea Inhibitor


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 Human Carbonic Anhydrase I in Complex with the 1- [4-Chloro-3-(Trifluoromethyl)Phenyl]-3-[2-(4-Sulfamoylphenyl) Ethyl]Urea Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:0.2
occ:1.00
 F26 B:GZH302 0.0 0.2 1.0
C24 B:GZH302 1.3 97.2 1.0
F27 B:GZH302 2.1 0.9 1.0
F25 B:GZH302 2.1 96.7 1.0
C22 B:GZH302 2.4 90.5 1.0
C23 B:GZH302 3.2 78.2 1.0
CB B:ALA132 3.3 39.9 1.0
C21 B:GZH302 3.4 92.2 1.0
CL1 B:GZH302 3.8 0.0 1.0
CA B:ALA132 4.0 38.5 1.0
C18 B:GZH302 4.5 72.2 1.0
C20 B:GZH302 4.7 86.8 1.0

Fluorine binding site 3 out of 3 in 6i0l

Go back to Fluorine Binding Sites List in 6i0l
Fluorine binding site 3 out of 3 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 1- [4-Chloro-3-(Trifluoromethyl)Phenyl]-3-[2-(4-Sulfamoylphenyl) Ethyl]Urea Inhibitor


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 Human Carbonic Anhydrase I in Complex with the 1- [4-Chloro-3-(Trifluoromethyl)Phenyl]-3-[2-(4-Sulfamoylphenyl) Ethyl]Urea Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:0.9
occ:1.00
 F27 B:GZH302 0.0 0.9 1.0
C24 B:GZH302 1.3 97.2 1.0
F26 B:GZH302 2.1 0.2 1.0
F25 B:GZH302 2.1 96.7 1.0
C22 B:GZH302 2.4 90.5 1.0
C23 B:GZH302 2.6 78.2 1.0
C21 B:GZH302 3.5 92.2 1.0
C18 B:GZH302 3.8 72.2 1.0
CL1 B:GZH302 4.4 0.0 1.0
C20 B:GZH302 4.4 86.8 1.0
C19 B:GZH302 4.6 77.2 1.0
N3 B:GZH302 4.6 64.0 1.0

Reference:

M.Ferraroni, C.T.Supuran, M.Bozdag, D.Chiapponi. New Classes of Carbonic Anhydrase Inhibitors To Be Published.
Page generated: Thu Aug 1 21:20:34 2024

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