Atomistry » Fluorine » PDB 6hmp-6i77 » 6i0l
Atomistry »
  Fluorine »
    PDB 6hmp-6i77 »
      6i0l »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy