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Chlorine in PDB 4qsa: Crystal Structure of Human Carbonic Anhydrase Isozyme II 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 II 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 II 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 II with 2- Chloro-4-{[(4-Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl) Thio]Acetyl}Benzenesulfonamide, PDB code: 4qsa 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) 22.65 / 1.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.121, 40.988, 71.645, 90.00, 104.06, 90.00
R / Rfree (%) 16.6 / 20.5

Other elements in 4qsa:

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

Zinc (Zn) 1 atom

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 2 in 4qsa

Go back to Chlorine Binding Sites List in 4qsa
Chlorine binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II 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 II 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:7.5
occ:0.60
CL A:EWW302 0.0 7.5 0.6
C5 A:EWW302 1.7 22.6 0.4
C3 A:EWW302 1.7 8.9 0.6
C2 A:EWW302 2.7 11.1 0.6
C1 A:EWW302 2.7 22.0 0.4
C4 A:EWW302 2.7 20.6 0.4
C4 A:EWW302 2.7 8.4 0.6
S6 A:EWW302 3.2 20.8 0.4
O7 A:EWW302 3.2 17.4 0.4
O8 A:EWW302 3.2 6.7 0.6
S6 A:EWW302 3.2 8.7 0.6
O7 A:EWW302 3.3 6.8 0.6
O8 A:EWW302 3.5 17.6 0.4
CG2 A:VAL143 3.6 6.3 1.0
CD1 A:LEU198 3.7 12.7 1.0
CD1 A:LEU141 3.7 7.8 1.0
CG1 A:VAL121 3.7 5.5 1.0
CG2 A:VAL121 3.8 5.6 1.0
C22 A:EWW302 4.0 14.2 0.6
C22 A:EWW302 4.0 21.7 0.4
C3 A:EWW302 4.0 22.8 0.4
CG A:LEU198 4.0 14.1 1.0
C5 A:EWW302 4.0 11.2 0.6
CB A:VAL121 4.4 5.0 1.0
C2 A:EWW302 4.5 22.7 0.4
C1 A:EWW302 4.5 13.4 0.6
CG2 A:VAL207 4.6 6.0 1.0
CA A:LEU198 4.7 6.2 1.0
C20 A:EWW302 4.7 22.1 0.4
CB A:LEU198 4.8 8.7 1.0
N11 A:EWW302 4.8 6.6 0.6
CB A:VAL143 4.9 5.4 1.0
N11 A:EWW302 4.9 15.9 0.4

Chlorine binding site 2 out of 2 in 4qsa

Go back to Chlorine Binding Sites List in 4qsa
Chlorine binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II 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 II 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:24.2
occ:0.40
CL A:EWW302 0.0 24.2 0.4
C5 A:EWW302 1.6 11.2 0.6
C3 A:EWW302 1.8 22.8 0.4
N11 A:EWW302 2.5 6.6 0.6
C1 A:EWW302 2.5 13.4 0.6
N11 A:EWW302 2.7 15.9 0.4
C4 A:EWW302 2.7 8.4 0.6
C2 A:EWW302 2.7 22.7 0.4
C4 A:EWW302 2.8 20.6 0.4
CG2 A:THR200 2.8 9.9 1.0
OG1 A:THR200 3.2 12.6 1.0
S6 A:EWW302 3.3 8.7 0.6
S6 A:EWW302 3.3 20.8 0.4
ZN A:ZN301 3.5 5.2 1.0
NE2 A:HIS94 3.6 4.6 1.0
CB A:THR200 3.7 9.5 1.0
O A:HOH620 3.8 23.3 1.0
C22 A:EWW302 3.9 14.2 0.6
CE1 A:HIS94 3.9 4.7 1.0
C3 A:EWW302 4.0 8.9 0.6
C22 A:EWW302 4.0 21.7 0.4
O8 A:EWW302 4.0 17.6 0.4
O A:HOH558 4.0 21.4 1.0
C5 A:EWW302 4.1 22.6 0.4
CE1 A:HIS96 4.1 6.0 1.0
O A:HOH436 4.1 23.0 1.0
OG1 A:THR199 4.1 5.2 1.0
N A:THR200 4.2 6.8 1.0
O8 A:EWW302 4.2 6.7 0.6
O7 A:EWW302 4.3 6.8 0.6
NE2 A:HIS96 4.3 6.0 1.0
CD2 A:HIS94 4.4 5.2 1.0
C2 A:EWW302 4.5 11.1 0.6
O A:HOH557 4.5 16.5 1.0
CA A:THR200 4.5 7.8 1.0
C1 A:EWW302 4.6 22.0 0.4
O7 A:EWW302 4.7 17.4 0.4
ND1 A:HIS94 4.8 6.0 1.0
C A:THR199 4.9 6.4 1.0
N A:THR199 5.0 5.2 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 11:06:32 2020

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