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Chlorine 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:

Fluorine (F) 6 atoms
Zinc (Zn) 2 atoms

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 2 in 6i0j

Go back to Chlorine Binding Sites List in 6i0j
Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl306

b:45.4
occ:1.00
CL8 A:GZE306 0.0 45.4 1.0
C7 A:GZE306 1.7 29.5 1.0
C6 A:GZE306 2.7 27.5 1.0
C2 A:GZE306 2.7 26.1 1.0
F10 A:GZE306 2.8 26.6 1.0
O A:ACT302 3.1 45.3 1.0
C9 A:GZE306 3.1 28.4 1.0
F11 A:GZE306 3.4 27.3 1.0
CE2 A:TYR204 3.4 27.0 1.0
CD2 A:TYR204 3.6 24.6 1.0
C A:ACT302 3.7 41.6 1.0
CG A:PRO202 3.7 20.7 1.0
CB A:ALA135 3.9 25.0 1.0
C5 A:GZE306 3.9 26.1 1.0
C3 A:GZE306 4.0 24.6 1.0
CD A:PRO202 4.0 21.6 1.0
CD1 A:LEU198 4.1 19.8 1.0
OXT A:ACT302 4.1 42.4 1.0
F12 A:GZE306 4.4 29.3 1.0
CH3 A:ACT302 4.4 39.7 1.0
C4 A:GZE306 4.5 24.3 1.0
CZ A:TYR204 4.5 28.8 1.0
CG A:TYR204 4.9 24.6 1.0
OH A:TYR204 4.9 32.7 1.0

Chlorine binding site 2 out of 2 in 6i0j

Go back to Chlorine Binding Sites List in 6i0j
Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl 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
B:Cl303

b:56.7
occ:1.00
CL8 B:GZE303 0.0 56.7 1.0
C7 B:GZE303 1.7 39.0 1.0
F10 B:GZE303 2.6 46.0 1.0
C6 B:GZE303 2.7 35.9 1.0
C2 B:GZE303 2.7 38.7 1.0
C9 B:GZE303 3.1 42.8 1.0
CA B:ALA132 3.7 25.4 1.0
F11 B:GZE303 3.8 46.0 1.0
C5 B:GZE303 4.0 32.9 1.0
C3 B:GZE303 4.0 33.2 1.0
CB B:ALA135 4.0 24.2 1.0
O B:LEU131 4.3 25.7 1.0
O B:ALA132 4.3 29.0 1.0
F12 B:GZE303 4.3 38.6 1.0
N B:ALA132 4.4 24.5 1.0
CB B:ALA132 4.4 26.7 1.0
C B:ALA132 4.5 27.2 1.0
C4 B:GZE303 4.5 30.2 1.0
C B:LEU131 4.6 24.5 1.0
CG B:LEU131 4.9 25.4 1.0

Reference:

M.Ferraroni, C.T.Supuran, M.Bozdag, D.Chiapponi. New Classes of Carbonic Anhydrase Inhibitors To Be Published.
Page generated: Sat Jul 12 15:35:52 2025

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