Zinc 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:

Fluorine (F) 3 atoms
Chlorine (Cl) 1 atom

Zinc Binding Sites:

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

Zinc binding site 1 out of 2 in 6i0l

Go back to Zinc Binding Sites List in 6i0l
Zinc binding site 1 out of 2 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 Zinc with other atoms in the Zn 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
A:Zn301

b:19.7
occ:1.00
 N15 A:GZH302 1.9 22.8 1.0
ND1 A:HIS119 2.0 17.4 1.0
NE2 A:HIS94 2.0 17.5 1.0
NE2 A:HIS96 2.1 20.5 1.0
CE1 A:HIS119 2.9 18.4 1.0
CD2 A:HIS96 3.0 19.7 1.0
CD2 A:HIS94 3.0 17.6 1.0
O13 A:GZH302 3.0 22.6 1.0
S12 A:GZH302 3.0 22.4 1.0
CE1 A:HIS94 3.0 21.1 1.0
CG A:HIS119 3.1 16.9 1.0
CE1 A:HIS96 3.2 18.4 1.0
CB A:HIS119 3.6 18.2 1.0
OG1 A:THR199 4.0 21.4 1.0
NE2 A:HIS119 4.1 17.9 1.0
OE1 A:GLU106 4.1 22.3 1.0
C9 A:GZH302 4.1 24.9 1.0
O14 A:GZH302 4.1 24.3 1.0
ND1 A:HIS94 4.1 18.8 1.0
CG A:HIS94 4.1 19.2 1.0
CG A:HIS96 4.2 18.9 1.0
CD2 A:HIS119 4.2 18.1 1.0
ND1 A:HIS96 4.2 19.0 1.0
O A:HOH513 4.6 25.2 1.0
O A:HOH437 4.6 21.4 1.0
C10 A:GZH302 4.7 29.2 1.0
C8 A:GZH302 4.8 27.0 1.0

Zinc binding site 2 out of 2 in 6i0l

Go back to Zinc Binding Sites List in 6i0l
Zinc binding site 2 out of 2 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 Zinc with other atoms in the Zn 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:Zn301

b:18.8
occ:1.00
 N15 B:GZH302 2.0 21.2 1.0
NE2 B:HIS94 2.0 16.6 1.0
ND1 B:HIS119 2.0 15.9 1.0
NE2 B:HIS96 2.1 17.3 1.0
CE1 B:HIS119 2.9 15.7 1.0
CD2 B:HIS94 3.0 17.6 1.0
CD2 B:HIS96 3.0 17.9 1.0
CE1 B:HIS94 3.0 20.3 1.0
O13 B:GZH302 3.0 21.9 1.0
S12 B:GZH302 3.1 20.5 1.0
CE1 B:HIS96 3.1 18.6 1.0
CG B:HIS119 3.1 16.4 1.0
CB B:HIS119 3.6 17.5 1.0
OG1 B:THR199 3.9 20.8 1.0
NE2 B:HIS119 4.1 17.3 1.0
O14 B:GZH302 4.1 23.5 1.0
ND1 B:HIS94 4.1 19.0 1.0
CG B:HIS94 4.1 18.1 1.0
OE1 B:GLU106 4.1 21.8 1.0
C9 B:GZH302 4.1 24.6 1.0
CG B:HIS96 4.2 18.6 1.0
ND1 B:HIS96 4.2 18.5 1.0
CD2 B:HIS119 4.2 16.6 1.0
O B:HOH542 4.5 23.3 1.0
O B:HOH500 4.5 20.0 1.0
C8 B:GZH302 4.8 28.0 1.0
C10 B:GZH302 4.9 28.4 1.0

Reference:

M.Ferraroni, C.T.Supuran, M.Bozdag, D.Chiapponi. New Classes of Carbonic Anhydrase Inhibitors To Be Published.
Page generated: Wed Dec 16 11:59:14 2020

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