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Fluorine in PDB 6i0j: Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- ({[4-Chloro-3-(Trifluoromethyl)Phenyl]Carbamoyl}Amino)Phenyl Sulfamate Inhibitor

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- ({[4-Chloro-3-(Trifluoromethyl)Phenyl]Carbamoyl}Amino)Phenyl Sulfamate Inhibitor

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- ({[4-Chloro-3-(Trifluoromethyl)Phenyl]Carbamoyl}Amino)Phenyl Sulfamate Inhibitor:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- ({[4-Chloro-3-(Trifluoromethyl)Phenyl]Carbamoyl}Amino)Phenyl Sulfamate Inhibitor, PDB code: 6i0j 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 / 1.35
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.450, 71.255, 120.999, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 23.3

Other elements in 6i0j:

The structure of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- ({[4-Chloro-3-(Trifluoromethyl)Phenyl]Carbamoyl}Amino)Phenyl Sulfamate Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
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 4- ({[4-Chloro-3-(Trifluoromethyl)Phenyl]Carbamoyl}Amino)Phenyl Sulfamate Inhibitor (pdb code 6i0j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- ({[4-Chloro-3-(Trifluoromethyl)Phenyl]Carbamoyl}Amino)Phenyl Sulfamate Inhibitor, PDB code: 6i0j:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6i0j

Go back to Fluorine Binding Sites List in 6i0j
Fluorine binding site 1 out of 6 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- ({[4-Chloro-3-(Trifluoromethyl)Phenyl]Carbamoyl}Amino)Phenyl Sulfamate 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 4- ({[4-Chloro-3-(Trifluoromethyl)Phenyl]Carbamoyl}Amino)Phenyl Sulfamate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:26.6
occ:1.00
 F10 A:GZE306 0.0 26.6 1.0
C9 A:GZE306 1.3 28.4 1.0
F11 A:GZE306 2.1 27.3 1.0
F12 A:GZE306 2.1 29.3 1.0
C2 A:GZE306 2.4 26.1 1.0
CL8 A:GZE306 2.8 45.4 1.0
C7 A:GZE306 2.9 29.5 1.0
CB A:ALA135 3.3 25.0 1.0
CD1 A:LEU141 3.5 21.0 1.0
CD1 A:LEU198 3.5 19.8 1.0
C3 A:GZE306 3.5 24.6 1.0
CD2 A:LEU198 3.7 19.9 1.0
CA A:ALA135 3.9 24.4 1.0
CG A:LEU198 4.2 19.4 1.0
C6 A:GZE306 4.2 27.5 1.0
O A:ALA135 4.2 27.9 1.0
CD2 A:TYR204 4.4 24.6 1.0
C A:ALA135 4.5 26.3 1.0
CG A:LEU141 4.7 19.9 1.0
C4 A:GZE306 4.7 24.3 1.0
CD2 A:LEU141 4.7 20.8 1.0
CE2 A:TYR204 4.9 27.0 1.0
C5 A:GZE306 5.0 26.1 1.0

Fluorine binding site 2 out of 6 in 6i0j

Go back to Fluorine Binding Sites List in 6i0j
Fluorine binding site 2 out of 6 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- ({[4-Chloro-3-(Trifluoromethyl)Phenyl]Carbamoyl}Amino)Phenyl Sulfamate 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 4- ({[4-Chloro-3-(Trifluoromethyl)Phenyl]Carbamoyl}Amino)Phenyl Sulfamate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:27.3
occ:1.00
 F11 A:GZE306 0.0 27.3 1.0
C9 A:GZE306 1.3 28.4 1.0
F10 A:GZE306 2.1 26.6 1.0
F12 A:GZE306 2.2 29.3 1.0
C2 A:GZE306 2.4 26.1 1.0
CB A:ALA135 3.1 25.0 1.0
C7 A:GZE306 3.2 29.5 1.0
C3 A:GZE306 3.3 24.6 1.0
CL8 A:GZE306 3.4 45.4 1.0
CD1 A:LEU131 3.5 20.0 1.0
CG A:LEU131 3.6 20.9 1.0
CD2 A:LEU131 3.9 22.0 1.0
CA A:ALA135 4.1 24.4 1.0
O A:LEU131 4.3 21.5 1.0
C6 A:GZE306 4.4 27.5 1.0
C4 A:GZE306 4.5 24.3 1.0
CD1 A:LEU141 4.7 21.0 1.0
CD2 A:LEU141 4.8 20.8 1.0
C A:LEU131 4.9 21.5 1.0
N A:ALA135 4.9 22.2 1.0
CZ A:PHE91 5.0 18.3 1.0
C5 A:GZE306 5.0 26.1 1.0

Fluorine binding site 3 out of 6 in 6i0j

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Fluorine binding site 3 out of 6 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- ({[4-Chloro-3-(Trifluoromethyl)Phenyl]Carbamoyl}Amino)Phenyl Sulfamate 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 4- ({[4-Chloro-3-(Trifluoromethyl)Phenyl]Carbamoyl}Amino)Phenyl Sulfamate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:29.3
occ:1.00
 F12 A:GZE306 0.0 29.3 1.0
C9 A:GZE306 1.3 28.4 1.0
F10 A:GZE306 2.1 26.6 1.0
F11 A:GZE306 2.2 27.3 1.0
C2 A:GZE306 2.4 26.1 1.0
C3 A:GZE306 2.7 24.6 1.0
CZ A:PHE91 3.6 18.3 1.0
C7 A:GZE306 3.6 29.5 1.0
CD1 A:LEU141 3.8 21.0 1.0
C22 A:GZE306 3.8 19.5 1.0
CD1 A:LEU131 3.9 20.0 1.0
C4 A:GZE306 4.1 24.3 1.0
CE2 A:PHE91 4.2 17.4 1.0
CD2 A:LEU198 4.2 19.9 1.0
C21 A:GZE306 4.2 21.0 1.0
C17 A:GZE306 4.3 19.9 1.0
CD2 A:LEU141 4.3 20.8 1.0
CL8 A:GZE306 4.4 45.4 1.0
N16 A:GZE306 4.6 20.5 1.0
CE1 A:PHE91 4.6 15.9 1.0
CD2 A:LEU131 4.6 22.0 1.0
CG A:LEU131 4.6 20.9 1.0
CB A:ALA135 4.7 25.0 1.0
CG A:LEU141 4.7 19.9 1.0
C6 A:GZE306 4.8 27.5 1.0
CD1 A:LEU198 4.8 19.8 1.0
C5 A:GZE306 4.9 26.1 1.0

Fluorine binding site 4 out of 6 in 6i0j

Go back to Fluorine Binding Sites List in 6i0j
Fluorine binding site 4 out of 6 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- ({[4-Chloro-3-(Trifluoromethyl)Phenyl]Carbamoyl}Amino)Phenyl Sulfamate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- ({[4-Chloro-3-(Trifluoromethyl)Phenyl]Carbamoyl}Amino)Phenyl Sulfamate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F303

b:46.0
occ:1.00
 F10 B:GZE303 0.0 46.0 1.0
C9 B:GZE303 1.3 42.8 1.0
F12 B:GZE303 2.1 38.6 1.0
F11 B:GZE303 2.2 46.0 1.0
C2 B:GZE303 2.4 38.7 1.0
CL8 B:GZE303 2.6 56.7 1.0
C7 B:GZE303 2.8 39.0 1.0
CB B:ALA135 3.3 24.2 1.0
CE2 B:TYR204 3.6 27.0 1.0
C3 B:GZE303 3.6 33.2 1.0
C6 B:GZE303 4.2 35.9 1.0
CD2 B:TYR204 4.2 26.3 1.0
CG B:PRO202 4.6 25.1 1.0
CA B:ALA135 4.7 23.8 1.0
CZ B:TYR204 4.7 31.0 1.0
C4 B:GZE303 4.7 30.2 1.0
O B:ALA132 4.8 29.0 1.0
OH B:TYR204 4.9 33.6 1.0
C B:ALA135 4.9 25.0 1.0
C5 B:GZE303 5.0 32.9 1.0

Fluorine binding site 5 out of 6 in 6i0j

Go back to Fluorine Binding Sites List in 6i0j
Fluorine binding site 5 out of 6 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- ({[4-Chloro-3-(Trifluoromethyl)Phenyl]Carbamoyl}Amino)Phenyl Sulfamate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- ({[4-Chloro-3-(Trifluoromethyl)Phenyl]Carbamoyl}Amino)Phenyl Sulfamate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F303

b:46.0
occ:1.00
 F11 B:GZE303 0.0 46.0 1.0
C9 B:GZE303 1.4 42.8 1.0
F12 B:GZE303 2.1 38.6 1.0
F10 B:GZE303 2.2 46.0 1.0
C2 B:GZE303 2.4 38.7 1.0
C3 B:GZE303 3.1 33.2 1.0
C7 B:GZE303 3.4 39.0 1.0
CG B:PRO202 3.5 25.1 1.0
CD B:PRO202 3.7 24.0 1.0
CL8 B:GZE303 3.8 56.7 1.0
O B:HOH623 4.3 45.1 1.0
CE2 B:TYR204 4.4 27.0 1.0
C4 B:GZE303 4.4 30.2 1.0
C6 B:GZE303 4.6 35.9 1.0
O B:HOH632 4.7 54.5 1.0
CB B:PRO202 4.8 24.3 1.0
CD2 B:TYR204 5.0 26.3 1.0

Fluorine binding site 6 out of 6 in 6i0j

Go back to Fluorine Binding Sites List in 6i0j
Fluorine binding site 6 out of 6 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- ({[4-Chloro-3-(Trifluoromethyl)Phenyl]Carbamoyl}Amino)Phenyl Sulfamate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- ({[4-Chloro-3-(Trifluoromethyl)Phenyl]Carbamoyl}Amino)Phenyl Sulfamate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F303

b:38.6
occ:1.00
 F12 B:GZE303 0.0 38.6 1.0
C9 B:GZE303 1.3 42.8 1.0
F10 B:GZE303 2.1 46.0 1.0
F11 B:GZE303 2.1 46.0 1.0
C2 B:GZE303 2.4 38.7 1.0
C3 B:GZE303 2.8 33.2 1.0
CG B:PRO202 3.3 25.1 1.0
CE2 B:TYR204 3.5 27.0 1.0
CD B:PRO202 3.5 24.0 1.0
CD2 B:TYR204 3.5 26.3 1.0
C7 B:GZE303 3.6 39.0 1.0
CD1 B:LEU198 3.6 23.1 1.0
CB B:ALA135 3.8 24.2 1.0
O B:HOH632 4.1 54.5 1.0
C4 B:GZE303 4.1 30.2 1.0
CL8 B:GZE303 4.3 56.7 1.0
O B:ALA135 4.7 24.2 1.0
C6 B:GZE303 4.7 35.9 1.0
CZ B:TYR204 4.7 31.0 1.0
CB B:PRO202 4.7 24.3 1.0
CG B:TYR204 4.7 24.3 1.0
O B:HOH623 4.9 45.1 1.0
C5 B:GZE303 4.9 32.9 1.0
N B:PRO202 4.9 22.7 1.0
CG B:LEU198 4.9 21.7 1.0
C B:ALA135 5.0 25.0 1.0
N13 B:GZE303 5.0 26.0 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 21:20:22 2024

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