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Nickel in PDB 4qsj: Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- Chloro-4-{[(4-Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl) Thio]Acetyl}Benzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- Chloro-4-{[(4-Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl) Thio]Acetyl}Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- Chloro-4-{[(4-Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl) Thio]Acetyl}Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

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

Resolution Low / High (Å) 27.87 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.660, 57.780, 160.077, 90.00, 90.00, 90.00
R / Rfree (%) 16.4 / 20.4

Other elements in 4qsj:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- Chloro-4-{[(4-Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl) Thio]Acetyl}Benzenesulfonamide also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms
Zinc (Zn) 2 atoms

Nickel Binding Sites:

The binding sites of Nickel atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- Chloro-4-{[(4-Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl) Thio]Acetyl}Benzenesulfonamide (pdb code 4qsj). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total only one binding site of Nickel was determined in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- Chloro-4-{[(4-Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl) Thio]Acetyl}Benzenesulfonamide, PDB code: 4qsj:

Nickel binding site 1 out of 1 in 4qsj

Go back to Nickel Binding Sites List in 4qsj
Nickel binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- Chloro-4-{[(4-Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl) Thio]Acetyl}Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 2- Chloro-4-{[(4-Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl) Thio]Acetyl}Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ni303

b:67.7
occ:1.00
 OG A:SER243 3.0 11.8 1.0
O A:HOH506 3.2 29.0 1.0
N A:SER99 3.2 11.8 1.0
O A:HOH484 3.3 23.8 1.0
NE2 A:HIS245 3.3 13.1 1.0
OG A:SER99 3.6 17.6 1.0
NE2 A:HIS103 3.7 40.9 1.0
CA A:GLY98 3.8 9.9 1.0
CB A:SER243 3.8 10.1 1.0
C A:GLY98 4.0 10.4 1.0
CD2 A:HIS245 4.2 9.9 1.0
CD2 A:HIS103 4.2 35.8 1.0
CB A:SER99 4.2 13.8 1.0
CE1 A:HIS245 4.3 12.8 1.0
CA A:SER99 4.3 12.2 1.0
CE1 A:HIS103 4.6 37.5 1.0
O A:HOH417 5.0 12.8 1.0
N A:ALA100 5.0 13.6 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: Wed Oct 9 18:41:01 2024

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