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Zinc 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:

Chlorine (Cl) 2 atoms
Sodium (Na) 1 atom

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total only one binding site of Zinc was 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:

Zinc binding site 1 out of 1 in 4qsi

Go back to Zinc Binding Sites List in 4qsi
Zinc binding site 1 out of 1 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 Zinc with other atoms in the Zn 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:Zn301

b:10.5
occ:1.00
 NE2 A:HIS94 2.0 9.7 1.0
NE2 A:HIS96 2.0 10.2 1.0
ND1 A:HIS119 2.1 9.0 1.0
N26 A:EWZ305 2.2 10.9 0.5
N26 A:EWZ305 2.4 27.6 0.5
CD2 A:HIS94 2.9 9.7 1.0
CD2 A:HIS96 2.9 9.3 1.0
CE1 A:HIS119 3.0 8.5 1.0
S22 A:EWZ305 3.0 13.1 0.5
O25 A:EWZ305 3.0 11.1 0.5
O25 A:EWZ305 3.0 29.6 0.5
CE1 A:HIS94 3.0 9.8 1.0
CE1 A:HIS96 3.1 9.8 1.0
S22 A:EWZ305 3.1 33.9 0.5
CG A:HIS119 3.1 8.7 1.0
CB A:HIS119 3.6 8.1 1.0
OG1 A:THR199 3.8 9.9 1.0
OE1 A:GLU106 3.9 9.8 1.0
C18 A:EWZ305 4.0 12.9 0.5
CG A:HIS94 4.1 10.6 1.0
C17 A:EWZ305 4.1 14.6 0.5
ND1 A:HIS94 4.1 10.1 1.0
NE2 A:HIS119 4.1 8.4 1.0
C18 A:EWZ305 4.2 32.3 0.5
CG A:HIS96 4.2 9.2 1.0
C17 A:EWZ305 4.2 34.2 0.5
ND1 A:HIS96 4.2 8.9 1.0
O23 A:EWZ305 4.2 11.7 0.5
CD2 A:HIS119 4.2 8.4 1.0
O23 A:EWZ305 4.3 29.9 0.5
CD A:GLU106 4.9 9.6 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: Sun Oct 27 06:44:28 2024

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