Zinc in PDB 6r71: Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide, PDB code: 6r71 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) 36.50 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.085, 70.835, 74.905, 90.00, 105.50, 90.00
R / Rfree (%) 15.3 / 21

Other elements in 6r71:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide (pdb code 6r71). 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 XII with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide, PDB code: 6r71:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6r71

Go back to Zinc Binding Sites List in 6r71
Zinc binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide


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 XII with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:8.9
occ:1.00
 N1 A:JTW303 2.0 9.2 1.0
NE2 A:HIS93 2.0 6.7 1.0
NE2 A:HIS91 2.0 7.0 1.0
ND1 A:HIS117 2.1 6.0 1.0
O4 A:JTW303 2.9 8.2 1.0
CE1 A:HIS91 2.9 7.0 1.0
CE1 A:HIS93 3.0 6.6 1.0
CE1 A:HIS117 3.0 5.8 1.0
S2 A:JTW303 3.0 9.3 1.0
CD2 A:HIS93 3.0 6.8 1.0
CD2 A:HIS91 3.1 6.8 1.0
CG A:HIS117 3.1 6.2 1.0
CB A:HIS117 3.5 6.4 1.0
OG1 A:THR198 3.8 8.7 1.0
OE1 A:GLU104 3.9 9.1 1.0
ND1 A:HIS91 4.1 6.5 1.0
ND1 A:HIS93 4.1 6.6 1.0
C5 A:JTW303 4.1 10.6 1.0
C10 A:JTW303 4.1 12.4 1.0
CG A:HIS93 4.1 7.1 1.0
NE2 A:HIS117 4.1 5.7 1.0
O3 A:JTW303 4.2 8.8 1.0
CG A:HIS91 4.2 6.4 1.0
CD2 A:HIS117 4.2 5.8 1.0
O17 A:JTW303 4.9 29.9 1.0
CD A:GLU104 4.9 8.9 1.0
CA A:HIS117 4.9 7.0 1.0

Zinc binding site 2 out of 2 in 6r71

Go back to Zinc Binding Sites List in 6r71
Zinc binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide


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 XII with 2- (Benzenesulfonyl)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:8.8
occ:1.00
 N1 B:JTW302 1.9 11.5 1.0
ND1 B:HIS117 2.0 8.2 1.0
NE2 B:HIS93 2.0 7.5 1.0
NE2 B:HIS91 2.1 7.8 1.0
CE1 B:HIS117 2.9 7.7 1.0
CD2 B:HIS93 2.9 7.7 1.0
O4 B:JTW302 2.9 11.0 1.0
CE1 B:HIS91 3.0 7.7 1.0
S2 B:JTW302 3.0 11.7 1.0
CD2 B:HIS91 3.0 7.8 1.0
CE1 B:HIS93 3.1 7.9 1.0
CG B:HIS117 3.1 7.9 1.0
CB B:HIS117 3.5 8.1 1.0
OE1 B:GLU104 3.8 10.8 1.0
OG1 B:THR198 3.8 7.9 1.0
C10 B:JTW302 4.0 12.5 1.0
NE2 B:HIS117 4.0 7.4 1.0
C5 B:JTW302 4.1 12.0 1.0
CG B:HIS93 4.1 7.8 1.0
ND1 B:HIS93 4.1 8.2 1.0
CD2 B:HIS117 4.1 7.6 1.0
ND1 B:HIS91 4.1 7.7 1.0
O3 B:JTW302 4.2 10.9 1.0
CG B:HIS91 4.2 7.7 1.0
CD B:GLU104 4.8 10.5 1.0
CH2 B:TRP208 5.0 8.2 1.0
CA B:HIS117 5.0 8.7 1.0

Reference:

A.Zaksauskas, E.Capkauskaite, L.Jezepcikas, V.Linkuviene, V.Paketuryte, A.Smirnov, J.Leitans, A.Kazaks, E.Dvinskis, E.Manakova, S.Grazulis, K.Tars, D.Matulis. Halogenated and Di-Substituted Benzenesulfonamides As Selective Inhibitors of Carbonic Anhydrase Isoforms. Eur.J.Med.Chem. V. 185 11825 2020.
ISSN: ISSN 0223-5234
PubMed: 31740053
DOI: 10.1016/J.EJMECH.2019.111825
Page generated: Wed Dec 16 12:36:24 2020

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