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Zinc in PDB 7puv: Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate

Enzymatic activity of Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate

All present enzymatic activity of Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate, PDB code: 7puv 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) 73.24 / 1.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.434, 74.46, 91.913, 90, 108.95, 90
R / Rfree (%) 15.9 / 21.7

Other elements in 7puv:

The structure of Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate (pdb code 7puv). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate, PDB code: 7puv:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 7puv

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Zinc binding site 1 out of 4 in the Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate


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 Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:8.8
occ:1.00
 N10 A:84Z304 1.7 17.2 1.0
NE2 A:HIS91 2.0 8.5 1.0
NE2 A:HIS93 2.1 9.7 1.0
ND1 A:HIS117 2.1 8.6 1.0
CE1 A:HIS117 2.9 9.1 1.0
S7 A:84Z304 3.0 9.8 1.0
CD2 A:HIS91 3.0 8.8 1.0
CD2 A:HIS93 3.0 9.5 1.0
CE1 A:HIS91 3.1 9.7 1.0
O8 A:84Z304 3.1 9.1 1.0
CE1 A:HIS93 3.1 12.4 1.0
CG A:HIS117 3.2 7.3 1.0
CB A:HIS117 3.6 9.0 1.0
OE1 A:GLU104 3.8 9.3 1.0
OG1 A:THR198 3.9 8.9 1.0
O9 A:84Z304 4.0 9.0 1.0
C6 A:84Z304 4.1 8.4 1.0
NE2 A:HIS117 4.1 9.4 1.0
ND1 A:HIS91 4.2 10.7 1.0
CG A:HIS91 4.2 9.0 1.0
ND1 A:HIS93 4.2 9.0 1.0
CG A:HIS93 4.2 8.3 1.0
C5 A:84Z304 4.3 10.6 1.0
CD2 A:HIS117 4.3 7.8 1.0
CD A:GLU104 4.8 7.0 1.0
CA A:HIS117 5.0 9.9 1.0

Zinc binding site 2 out of 4 in 7puv

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Zinc binding site 2 out of 4 in the Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate


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 Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:8.0
occ:1.00
 N10 B:84Z304 1.8 12.8 1.0
NE2 B:HIS91 2.0 7.8 1.0
ND1 B:HIS117 2.0 9.6 1.0
NE2 B:HIS93 2.1 6.4 1.0
CE1 B:HIS117 2.9 9.4 1.0
O8 B:84Z304 3.0 8.7 1.0
S7 B:84Z304 3.0 9.3 1.0
CD2 B:HIS91 3.0 8.0 1.0
CE1 B:HIS93 3.1 7.8 1.0
CD2 B:HIS93 3.1 7.9 1.0
CE1 B:HIS91 3.1 7.3 1.0
CG B:HIS117 3.2 7.3 1.0
CB B:HIS117 3.6 9.1 1.0
OE1 B:GLU104 3.9 8.7 1.0
OG1 B:THR198 3.9 8.7 1.0
O9 B:84Z304 4.1 8.4 1.0
NE2 B:HIS117 4.1 6.4 1.0
C6 B:84Z304 4.1 10.2 1.0
ND1 B:HIS91 4.2 7.5 1.0
CG B:HIS91 4.2 7.2 1.0
ND1 B:HIS93 4.2 6.7 1.0
CG B:HIS93 4.2 7.1 1.0
CD2 B:HIS117 4.2 7.3 1.0
C5 B:84Z304 4.3 10.0 1.0
CD B:GLU104 4.9 6.4 1.0

Zinc binding site 3 out of 4 in 7puv

Go back to Zinc Binding Sites List in 7puv
Zinc binding site 3 out of 4 in the Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn301

b:10.5
occ:1.00
 ND1 C:HIS117 1.9 14.5 1.0
N10 C:84Z305 2.0 11.3 1.0
NE2 C:HIS91 2.0 14.2 1.0
NE2 C:HIS93 2.1 9.9 1.0
CE1 C:HIS117 2.7 9.7 1.0
O9 C:84Z305 2.9 11.8 1.0
CE1 C:HIS91 3.0 12.2 1.0
CD2 C:HIS93 3.0 9.5 1.0
CD2 C:HIS91 3.0 15.1 1.0
S7 C:84Z305 3.0 10.8 1.0
CG C:HIS117 3.1 8.8 1.0
CE1 C:HIS93 3.1 10.5 1.0
CB C:HIS117 3.6 11.1 1.0
OE1 C:GLU104 3.8 10.7 1.0
NE2 C:HIS117 3.9 8.2 1.0
OG1 C:THR198 4.0 9.6 1.0
CD2 C:HIS117 4.1 8.0 1.0
C6 C:84Z305 4.1 11.0 1.0
ND1 C:HIS91 4.1 14.8 1.0
C5 C:84Z305 4.1 13.2 1.0
CG C:HIS91 4.1 16.1 1.0
O8 C:84Z305 4.1 9.3 1.0
CG C:HIS93 4.2 9.9 1.0
ND1 C:HIS93 4.2 11.0 1.0
CD C:GLU104 4.8 10.1 1.0

Zinc binding site 4 out of 4 in 7puv

Go back to Zinc Binding Sites List in 7puv
Zinc binding site 4 out of 4 in the Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of Carbonic Anhydrase XII with Methyl 2- (Benzenesulfonyl)-4-Chloro-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn301

b:8.3
occ:1.00
 ND1 D:HIS117 1.9 23.9 1.0
N10 D:84Z303 1.9 10.7 1.0
NE2 D:HIS91 2.0 7.4 1.0
NE2 D:HIS93 2.1 6.7 1.0
CE1 D:HIS117 2.7 7.8 1.0
O8 D:84Z303 3.0 9.5 1.0
CD2 D:HIS91 3.0 8.4 1.0
S7 D:84Z303 3.0 8.7 1.0
CE1 D:HIS91 3.1 7.3 1.0
CE1 D:HIS93 3.1 6.8 1.0
CD2 D:HIS93 3.1 6.2 1.0
CG D:HIS117 3.1 6.0 1.0
CB D:HIS117 3.6 7.0 1.0
OE1 D:GLU104 3.8 8.4 1.0
NE2 D:HIS117 3.9 8.3 1.0
OG1 D:THR198 4.0 8.0 1.0
CD2 D:HIS117 4.1 9.1 1.0
O9 D:84Z303 4.1 8.7 1.0
C6 D:84Z303 4.1 8.9 1.0
ND1 D:HIS91 4.2 8.1 1.0
CG D:HIS91 4.2 7.5 1.0
C5 D:84Z303 4.2 10.7 1.0
CG D:HIS93 4.2 6.8 1.0
ND1 D:HIS93 4.2 8.2 1.0
CD D:GLU104 4.9 7.9 1.0

Reference:

A.Zaksauskas, E.Capkauskaite, V.Paketuryte-Latve, A.Smirnov, J.Leitans, A.Kazaks, E.Dvinskis, L.Stancaitis, A.Mickeviciute, J.Jachno, L.Jezepcikas, V.Linkuviene, A.Sakalauskas, E.Manakova, S.Grazulis, J.Matuliene, K.Tars, D.Matulis. Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates As High Affinity and Selective Inhibitors of Carbonic Anhydrase IX. Int J Mol Sci V. 23 2021.
ISSN: ESSN 1422-0067
PubMed: 35008553
DOI: 10.3390/IJMS23010130
Page generated: Wed Oct 30 09:21:34 2024

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