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

Go back to Zinc Binding Sites List in 7puw
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

Go back to Zinc Binding Sites List in 7puw
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

Go back to Zinc Binding Sites List in 7puw
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

Go back to Zinc Binding Sites List in 7puw
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

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy