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Chlorine 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
Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4qsj

Go back to Chlorine Binding Sites List in 4qsj
Chlorine binding site 1 out of 3 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 Chlorine with other atoms in the Cl 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:Cl302

b:26.4
occ:0.50
 CL B:EWW302 0.0 26.4 0.5
CL B:EWW302 0.6 28.2 0.5
C3 B:EWW302 1.8 25.0 0.5
C3 B:EWW302 2.1 28.8 0.5
C2 B:EWW302 2.8 26.6 0.5
C4 B:EWW302 2.8 22.0 0.5
C4 B:EWW302 2.9 26.0 0.5
C2 B:EWW302 3.1 30.0 0.5
O7 B:EWW302 3.2 24.6 0.5
CD2 B:LEU198 3.2 16.3 1.0
S6 B:EWW302 3.3 22.9 0.5
O7 B:EWW302 3.3 18.9 0.5
S6 B:EWW302 3.3 19.1 0.5
CG2 B:VAL143 3.3 9.9 1.0
O8 B:EWW302 3.4 23.0 0.5
O8 B:EWW302 3.6 18.2 0.5
CG2 B:VAL207 3.7 7.8 1.0
C22 B:EWW302 4.1 28.1 0.5
C5 B:EWW302 4.1 24.3 0.5
CG1 B:VAL121 4.1 8.5 1.0
CD1 B:LEU141 4.1 9.3 1.0
CG2 B:VAL121 4.2 8.5 1.0
C5 B:EWW302 4.3 28.4 0.5
CG B:LEU198 4.3 15.1 1.0
CA B:LEU198 4.4 11.2 1.0
C22 B:EWW302 4.4 31.8 0.5
C1 B:EWW302 4.6 25.1 0.5
CB B:LEU198 4.6 10.8 1.0
CB B:VAL143 4.7 8.5 1.0
CB B:VAL121 4.8 7.8 1.0
C1 B:EWW302 4.8 30.7 0.5
CG1 B:VAL207 4.9 6.5 1.0
CB B:VAL207 5.0 7.7 1.0
N B:LEU198 5.0 9.4 1.0

Chlorine binding site 2 out of 3 in 4qsj

Go back to Chlorine Binding Sites List in 4qsj
Chlorine binding site 2 out of 3 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 Chlorine with other atoms in the Cl 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
B:Cl302

b:28.2
occ:0.50
 CL B:EWW302 0.0 28.2 0.5
CL B:EWW302 0.6 26.4 0.5
C3 B:EWW302 1.5 25.0 0.5
C3 B:EWW302 1.8 28.8 0.5
C2 B:EWW302 2.4 26.6 0.5
C4 B:EWW302 2.6 22.0 0.5
C2 B:EWW302 2.7 30.0 0.5
C4 B:EWW302 2.8 26.0 0.5
S6 B:EWW302 3.3 22.9 0.5
S6 B:EWW302 3.4 19.1 0.5
O8 B:EWW302 3.4 23.0 0.5
CD2 B:LEU198 3.4 16.3 1.0
O7 B:EWW302 3.5 24.6 0.5
CG2 B:VAL143 3.5 9.9 1.0
O8 B:EWW302 3.5 18.2 0.5
O7 B:EWW302 3.6 18.9 0.5
CG1 B:VAL121 3.6 8.5 1.0
CG2 B:VAL121 3.7 8.5 1.0
C22 B:EWW302 3.7 28.1 0.5
C5 B:EWW302 3.9 24.3 0.5
C22 B:EWW302 4.0 31.8 0.5
C5 B:EWW302 4.1 28.4 0.5
CD1 B:LEU141 4.2 9.3 1.0
CG2 B:VAL207 4.2 7.8 1.0
C1 B:EWW302 4.3 25.1 0.5
CB B:VAL121 4.3 7.8 1.0
C1 B:EWW302 4.5 30.7 0.5
CG B:LEU198 4.6 15.1 1.0
CA B:LEU198 4.8 11.2 1.0
CB B:VAL143 4.9 8.5 1.0
CB B:LEU198 4.9 10.8 1.0
C9 B:EWW302 4.9 30.9 0.5

Chlorine binding site 3 out of 3 in 4qsj

Go back to Chlorine Binding Sites List in 4qsj
Chlorine binding site 3 out of 3 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 Chlorine with other atoms in the Cl binding site number 3 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:Cl302

b:21.7
occ:1.00
 CL A:EWW302 0.0 21.7 1.0
C3 A:EWW302 1.8 25.4 1.0
C2 A:EWW302 2.7 30.2 1.0
C4 A:EWW302 2.8 21.4 1.0
S6 A:EWW302 3.3 16.6 1.0
O7 A:EWW302 3.3 18.8 1.0
O8 A:EWW302 3.4 13.5 1.0
CD2 A:LEU198 3.5 14.1 1.0
CG2 A:VAL143 3.6 9.2 1.0
CG1 A:VAL121 3.9 7.0 1.0
C22 A:EWW302 4.0 36.5 1.0
CG2 A:VAL121 4.0 7.0 1.0
C5 A:EWW302 4.1 26.1 1.0
CD1 A:LEU141 4.2 8.2 1.0
CG2 A:VAL207 4.2 8.6 1.0
CG A:LEU198 4.4 13.7 1.0
CA A:LEU198 4.5 9.3 1.0
C1 A:EWW302 4.5 31.2 1.0
CB A:VAL121 4.6 6.4 1.0
CB A:LEU198 4.7 10.3 1.0
CB A:VAL143 4.9 7.7 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: Sat Dec 12 11:06:33 2020

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