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Chlorine in PDB 4qsi: Crystal Structure of Human Carbonic Anhydrase Isozyme II with 5-{[(4- Tert-Buthyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)Thio]Acetyl}-2- Chlorobenzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 5-{[(4- Tert-Buthyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)Thio]Acetyl}-2- Chlorobenzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 5-{[(4- Tert-Buthyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)Thio]Acetyl}-2- Chlorobenzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 5-{[(4- Tert-Buthyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)Thio]Acetyl}-2- Chlorobenzenesulfonamide, PDB code: 4qsi was solved by E.Manakova, A.Smirnov, S.Grazulis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.36 / 1.95
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.062, 40.918, 71.594, 90.00, 104.01, 90.00
R / Rfree (%) 15.7 / 20.9

Other elements in 4qsi:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 5-{[(4- Tert-Buthyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)Thio]Acetyl}-2- Chlorobenzenesulfonamide also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 5-{[(4- Tert-Buthyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)Thio]Acetyl}-2- Chlorobenzenesulfonamide (pdb code 4qsi). 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 Isozyme II with 5-{[(4- Tert-Buthyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)Thio]Acetyl}-2- Chlorobenzenesulfonamide, PDB code: 4qsi:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4qsi

Go back to Chlorine Binding Sites List in 4qsi
Chlorine binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 5-{[(4- Tert-Buthyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)Thio]Acetyl}-2- Chlorobenzenesulfonamide


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 Isozyme II with 5-{[(4- Tert-Buthyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)Thio]Acetyl}-2- Chlorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:13.8
occ:0.50
 CL A:EWZ305 0.0 13.8 0.5
CL A:EWZ305 0.3 36.1 0.5
C19 A:EWZ305 1.6 34.1 0.5
C19 A:EWZ305 1.7 13.3 0.5
C18 A:EWZ305 2.5 32.3 0.5
C20 A:EWZ305 2.6 34.7 0.5
C20 A:EWZ305 2.7 13.7 0.5
C18 A:EWZ305 2.7 12.9 0.5
O25 A:EWZ305 3.0 11.1 0.5
O25 A:EWZ305 3.0 29.6 0.5
S22 A:EWZ305 3.1 33.9 0.5
O23 A:EWZ305 3.1 29.9 0.5
S22 A:EWZ305 3.2 13.1 0.5
O23 A:EWZ305 3.2 11.7 0.5
CG2 A:VAL143 3.5 10.2 1.0
CG1 A:VAL121 3.6 10.2 1.0
CD2 A:LEU198 3.7 12.8 1.0
CD1 A:LEU141 3.7 11.4 1.0
C17 A:EWZ305 3.7 34.2 0.5
C21 A:EWZ305 3.8 36.5 0.5
CG2 A:VAL121 3.8 9.9 1.0
C21 A:EWZ305 3.9 15.0 0.5
C17 A:EWZ305 3.9 14.6 0.5
C16 A:EWZ305 4.3 37.1 0.5
CB A:VAL121 4.3 10.9 1.0
C16 A:EWZ305 4.5 16.0 0.5
CG2 A:VAL207 4.6 9.2 1.0
N26 A:EWZ305 4.7 27.6 0.5
CB A:VAL143 4.8 9.6 1.0
N26 A:EWZ305 4.8 10.9 0.5
CA A:LEU198 4.8 10.4 1.0
CG1 A:VAL143 4.9 9.1 1.0
CG A:LEU198 4.9 13.4 1.0
CB A:LEU198 4.9 11.5 1.0

Chlorine binding site 2 out of 2 in 4qsi

Go back to Chlorine Binding Sites List in 4qsi
Chlorine binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 5-{[(4- Tert-Buthyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)Thio]Acetyl}-2- Chlorobenzenesulfonamide


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 Isozyme II with 5-{[(4- Tert-Buthyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)Thio]Acetyl}-2- Chlorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:36.1
occ:0.50
 CL A:EWZ305 0.0 36.1 0.5
CL A:EWZ305 0.3 13.8 0.5
C19 A:EWZ305 1.7 34.1 0.5
C19 A:EWZ305 1.9 13.3 0.5
C20 A:EWZ305 2.7 34.7 0.5
C18 A:EWZ305 2.7 32.3 0.5
C20 A:EWZ305 2.8 13.7 0.5
C18 A:EWZ305 2.9 12.9 0.5
O23 A:EWZ305 3.1 29.9 0.5
S22 A:EWZ305 3.2 33.9 0.5
O25 A:EWZ305 3.2 11.1 0.5
O23 A:EWZ305 3.3 11.7 0.5
O25 A:EWZ305 3.3 29.6 0.5
S22 A:EWZ305 3.4 13.1 0.5
CD2 A:LEU198 3.4 12.8 1.0
CD1 A:LEU141 3.5 11.4 1.0
CG2 A:VAL143 3.5 10.2 1.0
CG1 A:VAL121 3.7 10.2 1.0
C21 A:EWZ305 3.9 36.5 0.5
C17 A:EWZ305 3.9 34.2 0.5
C21 A:EWZ305 4.1 15.0 0.5
CG2 A:VAL121 4.1 9.9 1.0
C17 A:EWZ305 4.1 14.6 0.5
CG2 A:VAL207 4.3 9.2 1.0
C16 A:EWZ305 4.4 37.1 0.5
CB A:VAL121 4.5 10.9 1.0
C16 A:EWZ305 4.6 16.0 0.5
CG A:LEU198 4.7 13.4 1.0
CA A:LEU198 4.7 10.4 1.0
CB A:LEU198 4.8 11.5 1.0
CB A:VAL143 4.8 9.6 1.0
CG A:LEU141 4.8 11.3 1.0
N26 A:EWZ305 4.8 27.6 0.5
CG1 A:VAL143 5.0 9.1 1.0

Reference:

M.Kisonaite, A.Zubriene, E.Capkauskaite, A.Smirnov, J.Smirnoviene, V.Kairys, V.Michailoviene, E.Manakova, S.Grazulis, D.Matulis. Intrinsic Thermodynamics and Structure Correlation of Benzenesulfonamides with A Pyrimidine Moiety Binding to Carbonic Anhydrases I, II, VII, XII, and XIII Plos One V. 9 14106 2014.
ISSN: ESSN 1932-6203
PubMed: 25493428
DOI: 10.1371/JOURNAL.PONE.0114106
Page generated: Fri Jul 26 00:45:56 2024

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