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Zinc 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:

Nickel (Ni) 1 atom
Chlorine (Cl) 3 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc where 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:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4qsj

Go back to Zinc Binding Sites List in 4qsj
Zinc binding site 1 out of 2 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 Zinc with other atoms in the Zn 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
B:Zn301

b:10.9
occ:1.00
N11 B:EWW302 1.7 23.2 0.5
N11 B:EWW302 1.9 17.8 0.5
NE2 B:HIS94 2.0 9.9 1.0
ND1 B:HIS119 2.1 8.2 1.0
NE2 B:HIS96 2.1 7.8 1.0
O8 B:EWW302 2.7 18.2 0.5
O8 B:EWW302 2.9 23.0 0.5
CE1 B:HIS94 3.0 10.1 1.0
CD2 B:HIS96 3.0 9.8 1.0
S6 B:EWW302 3.0 19.1 0.5
CD2 B:HIS94 3.0 8.6 1.0
S6 B:EWW302 3.0 22.9 0.5
CE1 B:HIS119 3.0 7.2 1.0
CG B:HIS119 3.1 7.0 1.0
CE1 B:HIS96 3.2 10.1 1.0
CB B:HIS119 3.6 7.3 1.0
OG1 B:THR199 3.7 8.5 1.0
ND1 B:HIS94 4.1 10.9 1.0
C4 B:EWW302 4.1 26.0 0.5
CG B:HIS94 4.1 9.1 1.0
OE1 B:GLU106 4.1 11.1 1.0
NE2 B:HIS119 4.2 7.5 1.0
O7 B:EWW302 4.2 18.9 0.5
C5 B:EWW302 4.2 28.4 0.5
C4 B:EWW302 4.2 22.0 0.5
CG B:HIS96 4.2 8.8 1.0
CD2 B:HIS119 4.2 7.4 1.0
C5 B:EWW302 4.3 24.3 0.5
ND1 B:HIS96 4.3 9.3 1.0
O7 B:EWW302 4.3 24.6 0.5

Zinc binding site 2 out of 2 in 4qsj

Go back to Zinc Binding Sites List in 4qsj
Zinc binding site 2 out of 2 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 Zinc with other atoms in the Zn binding site number 2 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:Zn301

b:8.5
occ:1.00
N11 A:EWW302 1.8 15.9 1.0
NE2 A:HIS94 2.0 8.1 1.0
ND1 A:HIS119 2.0 7.8 1.0
NE2 A:HIS96 2.1 7.4 1.0
O8 A:EWW302 2.8 13.5 1.0
CD2 A:HIS94 3.0 8.3 1.0
CE1 A:HIS119 3.0 7.6 1.0
S6 A:EWW302 3.0 16.6 1.0
CD2 A:HIS96 3.1 8.7 1.0
CE1 A:HIS94 3.1 8.9 1.0
CG A:HIS119 3.1 7.7 1.0
CE1 A:HIS96 3.1 8.7 1.0
CB A:HIS119 3.5 8.1 1.0
OG1 A:THR199 3.7 8.5 1.0
C4 A:EWW302 4.1 21.4 1.0
NE2 A:HIS119 4.2 8.2 1.0
C5 A:EWW302 4.2 26.1 1.0
CG A:HIS94 4.2 8.2 1.0
OE1 A:GLU106 4.2 10.5 1.0
ND1 A:HIS94 4.2 9.2 1.0
CD2 A:HIS119 4.2 8.2 1.0
ND1 A:HIS96 4.2 7.3 1.0
CG A:HIS96 4.2 8.1 1.0
O7 A:EWW302 4.3 18.8 1.0
CA A:HIS119 5.0 7.6 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 Dec 16 05:44:17 2020

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