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Zinc in PDB 7puw: Crystal Structure of Carbonic Anhydrase XII with Methyl 2-Chloro-4- [(2-Phenylethyl)Sulfanyl]-5-Sulfamoylbenzoate

Enzymatic activity of Crystal Structure of Carbonic Anhydrase XII with Methyl 2-Chloro-4- [(2-Phenylethyl)Sulfanyl]-5-Sulfamoylbenzoate

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

Protein crystallography data

The structure of Crystal Structure of Carbonic Anhydrase XII with Methyl 2-Chloro-4- [(2-Phenylethyl)Sulfanyl]-5-Sulfamoylbenzoate, PDB code: 7puw 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) 86.79 / 1.42
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.257, 74.155, 91.655, 90, 108.75, 90
R / Rfree (%) 17.4 / 20.2

Other elements in 7puw:

The structure of Crystal Structure of Carbonic Anhydrase XII with Methyl 2-Chloro-4- [(2-Phenylethyl)Sulfanyl]-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-Chloro-4- [(2-Phenylethyl)Sulfanyl]-5-Sulfamoylbenzoate (pdb code 7puw). 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-Chloro-4- [(2-Phenylethyl)Sulfanyl]-5-Sulfamoylbenzoate, PDB code: 7puw:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 7puw

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Zinc binding site 1 out of 4 in the Crystal Structure of Carbonic Anhydrase XII with Methyl 2-Chloro-4- [(2-Phenylethyl)Sulfanyl]-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-Chloro-4- [(2-Phenylethyl)Sulfanyl]-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:10.4
occ:1.00
 N10 A:84I302 1.9 22.1 1.0
ND1 A:HIS117 2.0 11.5 1.0
NE2 A:HIS93 2.0 10.1 1.0
NE2 A:HIS91 2.1 10.3 1.0
CE1 A:HIS117 2.9 10.0 1.0
CE1 A:HIS93 3.0 10.9 1.0
S7 A:84I302 3.0 28.5 1.0
CD2 A:HIS91 3.1 10.8 1.0
CE1 A:HIS91 3.1 11.0 1.0
CD2 A:HIS93 3.1 9.3 1.0
CG A:HIS117 3.1 9.5 1.0
O8 A:84I302 3.1 27.6 1.0
C4 A:84I302 3.5 28.2 1.0
CB A:HIS117 3.5 10.5 1.0
C3 A:84I302 3.7 27.6 1.0
OE1 A:GLU104 3.8 11.6 1.0
OG1 A:THR198 4.0 12.0 1.0
NE2 A:HIS117 4.1 9.6 1.0
ND1 A:HIS93 4.1 10.4 1.0
ND1 A:HIS91 4.2 12.4 1.0
CD2 A:HIS117 4.2 9.3 1.0
CG A:HIS91 4.2 11.8 1.0
CG A:HIS93 4.2 9.6 1.0
O9 A:84I302 4.4 27.0 1.0
O14 A:84I302 4.6 32.2 1.0
C5 A:84I302 4.6 35.3 1.0
C2 A:84I302 4.8 27.9 1.0
CD A:GLU104 4.8 10.3 1.0
CA A:HIS117 5.0 9.7 1.0

Zinc binding site 2 out of 4 in 7puw

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Zinc binding site 2 out of 4 in the Crystal Structure of Carbonic Anhydrase XII with Methyl 2-Chloro-4- [(2-Phenylethyl)Sulfanyl]-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-Chloro-4- [(2-Phenylethyl)Sulfanyl]-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:9.0
occ:1.00
 N10 B:84I302 1.8 20.7 1.0
NE2 B:HIS91 2.0 9.0 1.0
ND1 B:HIS117 2.0 8.3 1.0
NE2 B:HIS93 2.1 8.7 1.0
CE1 B:HIS117 2.9 9.3 1.0
CD2 B:HIS91 3.0 9.0 1.0
CE1 B:HIS93 3.0 10.3 1.0
CD2 B:HIS93 3.1 8.1 1.0
S7 B:84I302 3.1 26.6 1.0
CE1 B:HIS91 3.1 8.9 1.0
O8 B:84I302 3.1 23.4 1.0
CG B:HIS117 3.1 7.4 1.0
C4 B:84I302 3.6 19.6 1.0
CB B:HIS117 3.6 7.4 1.0
C3 B:84I302 3.7 25.1 1.0
OE1 B:GLU104 3.9 10.1 1.0
OG1 B:THR198 4.0 10.4 1.0
NE2 B:HIS117 4.1 9.0 1.0
ND1 B:HIS91 4.2 9.1 1.0
CG B:HIS91 4.2 8.6 1.0
ND1 B:HIS93 4.2 9.0 1.0
CD2 B:HIS117 4.2 8.2 1.0
CG B:HIS93 4.2 8.4 1.0
O9 B:84I302 4.3 25.0 1.0
C5 B:84I302 4.6 29.1 1.0
O14 B:84I302 4.6 31.3 1.0
C2 B:84I302 4.8 24.7 1.0
CD B:GLU104 4.9 8.9 1.0

Zinc binding site 3 out of 4 in 7puw

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Zinc binding site 3 out of 4 in the Crystal Structure of Carbonic Anhydrase XII with Methyl 2-Chloro-4- [(2-Phenylethyl)Sulfanyl]-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-Chloro-4- [(2-Phenylethyl)Sulfanyl]-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn301

b:12.8
occ:1.00
 N10 C:84I302 1.9 23.8 1.0
ND1 C:HIS117 2.0 12.9 1.0
NE2 C:HIS91 2.0 13.2 1.0
NE2 C:HIS93 2.1 12.2 1.0
S7 C:84I302 2.9 32.9 1.0
O8 C:84I302 2.9 30.8 1.0
CE1 C:HIS117 2.9 11.9 1.0
CE1 C:HIS93 3.0 12.4 1.0
CD2 C:HIS91 3.0 13.2 1.0
CE1 C:HIS91 3.0 13.1 1.0
CD2 C:HIS93 3.1 11.6 1.0
CG C:HIS117 3.1 12.0 1.0
CB C:HIS117 3.5 13.7 1.0
C4 C:84I302 3.5 32.2 1.0
C3 C:84I302 3.7 31.7 1.0
OE1 C:GLU104 3.8 12.6 1.0
OG1 C:THR198 4.0 12.0 1.0
NE2 C:HIS117 4.1 10.5 1.0
ND1 C:HIS93 4.1 13.1 1.0
CG C:HIS91 4.1 15.6 1.0
ND1 C:HIS91 4.1 16.5 1.0
CG C:HIS93 4.2 11.7 1.0
O9 C:84I302 4.2 29.1 1.0
CD2 C:HIS117 4.2 11.3 1.0
O14 C:84I302 4.7 36.0 1.0
C5 C:84I302 4.7 41.9 1.0
CD C:GLU104 4.8 11.1 1.0
C2 C:84I302 4.8 32.3 1.0
CA C:HIS117 4.9 13.1 1.0

Zinc binding site 4 out of 4 in 7puw

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Zinc binding site 4 out of 4 in the Crystal Structure of Carbonic Anhydrase XII with Methyl 2-Chloro-4- [(2-Phenylethyl)Sulfanyl]-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-Chloro-4- [(2-Phenylethyl)Sulfanyl]-5-Sulfamoylbenzoate within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn301

b:9.6
occ:1.00
 N10 D:84I302 1.9 18.5 1.0
NE2 D:HIS91 2.0 9.6 1.0
ND1 D:HIS117 2.0 8.7 1.0
NE2 D:HIS93 2.1 8.4 1.0
CE1 D:HIS117 2.9 9.1 1.0
CD2 D:HIS91 3.0 9.8 1.0
CE1 D:HIS93 3.0 9.2 1.0
S7 D:84I302 3.0 30.1 1.0
CE1 D:HIS91 3.1 9.2 1.0
CD2 D:HIS93 3.1 8.5 1.0
CG D:HIS117 3.2 8.9 1.0
O8 D:84I302 3.2 26.4 1.0
C4 D:84I302 3.5 25.9 1.0
CB D:HIS117 3.6 8.9 1.0
C3 D:84I302 3.7 26.9 1.0
OE1 D:GLU104 3.9 10.4 1.0
OG1 D:THR198 4.0 10.0 1.0
NE2 D:HIS117 4.1 8.9 1.0
CG D:HIS91 4.1 8.9 1.0
ND1 D:HIS91 4.2 9.7 1.0
ND1 D:HIS93 4.2 9.3 1.0
CG D:HIS93 4.2 9.2 1.0
CD2 D:HIS117 4.2 9.4 1.0
O9 D:84I302 4.3 27.6 1.0
C5 D:84I302 4.6 36.1 1.0
O14 D:84I302 4.7 33.6 1.0
C2 D:84I302 4.8 27.8 1.0
CD D:GLU104 4.9 10.0 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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