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Zinc in PDB 6r6y: Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide

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

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-Cyclohexylsulfanyl-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 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide, PDB code: 6r6y 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) 73.28 / 1.38
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.335, 74.192, 91.634, 90.00, 108.65, 90.00
R / Rfree (%) 16.2 / 18.7

Other elements in 6r6y:

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

Chlorine (Cl) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide (pdb code 6r6y). 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 Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide, PDB code: 6r6y:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 6r6y

Go back to Zinc Binding Sites List in 6r6y
Zinc binding site 1 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-Cyclohexylsulfanyl-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 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:7.4
occ:1.00
 N1 A:EA3305 1.9 7.5 1.0
ND1 A:HIS117 2.0 6.9 1.0
NE2 A:HIS91 2.0 7.5 1.0
NE2 A:HIS93 2.0 7.8 1.0
CE1 A:HIS117 2.9 7.2 1.0
O4 A:EA3305 3.0 8.1 1.0
CE1 A:HIS93 3.0 7.6 1.0
CD2 A:HIS93 3.0 6.9 1.0
S2 A:EA3305 3.0 8.1 1.0
CD2 A:HIS91 3.0 8.6 1.0
CE1 A:HIS91 3.1 8.3 1.0
CG A:HIS117 3.1 7.1 1.0
CB A:HIS117 3.6 7.3 1.0
OE1 A:GLU104 3.8 8.9 1.0
OG1 A:THR198 3.9 7.9 1.0
C3 A:EA3305 4.0 7.7 1.0
NE2 A:HIS117 4.1 6.8 1.0
C10 A:EA3305 4.1 8.9 1.0
ND1 A:HIS93 4.1 7.8 1.0
O5 A:EA3305 4.2 7.3 1.0
ND1 A:HIS91 4.2 8.9 1.0
CG A:HIS93 4.2 7.0 1.0
CG A:HIS91 4.2 8.4 1.0
CD2 A:HIS117 4.2 7.1 1.0
O A:HOH633 4.3 19.1 1.0
CD A:GLU104 4.8 8.4 1.0
CA A:HIS117 5.0 6.8 1.0

Zinc binding site 2 out of 4 in 6r6y

Go back to Zinc Binding Sites List in 6r6y
Zinc binding site 2 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-Cyclohexylsulfanyl-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 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:6.3
occ:1.00
 N1 B:EA3305 1.9 7.6 1.0
ND1 B:HIS117 2.0 6.1 1.0
NE2 B:HIS91 2.0 6.0 1.0
NE2 B:HIS93 2.0 6.2 1.0
CE1 B:HIS117 2.9 6.8 1.0
O4 B:EA3305 3.0 7.7 1.0
CD2 B:HIS91 3.0 6.3 1.0
S2 B:EA3305 3.0 7.1 1.0
CD2 B:HIS93 3.0 5.8 1.0
CE1 B:HIS91 3.0 6.3 1.0
CE1 B:HIS93 3.1 6.7 1.0
CG B:HIS117 3.1 6.0 1.0
CB B:HIS117 3.6 6.0 1.0
OE1 B:GLU104 3.8 8.3 1.0
OG1 B:THR198 4.0 6.4 1.0
C3 B:EA3305 4.0 7.7 1.0
NE2 B:HIS117 4.1 6.8 1.0
C10 B:EA3305 4.1 9.3 1.0
O5 B:EA3305 4.1 6.8 1.0
ND1 B:HIS91 4.1 6.8 1.0
ND1 B:HIS93 4.2 6.5 1.0
O B:HOH641 4.2 16.6 1.0
CG B:HIS91 4.2 5.4 1.0
CG B:HIS93 4.2 6.2 1.0
CD2 B:HIS117 4.2 6.7 1.0
CD B:GLU104 4.8 7.6 1.0

Zinc binding site 3 out of 4 in 6r6y

Go back to Zinc Binding Sites List in 6r6y
Zinc binding site 3 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-Cyclohexylsulfanyl-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 3 of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn301

b:9.3
occ:1.00
 N1 C:EA3305 1.9 8.5 1.0
NE2 C:HIS91 2.0 8.6 1.0
ND1 C:HIS117 2.0 9.5 1.0
NE2 C:HIS93 2.0 10.0 1.0
CE1 C:HIS117 2.9 8.7 1.0
CD2 C:HIS93 3.0 9.6 1.0
O4 C:EA3305 3.0 8.8 1.0
CE1 C:HIS91 3.0 10.1 1.0
S2 C:EA3305 3.0 9.7 1.0
CE1 C:HIS93 3.0 8.9 1.0
CD2 C:HIS91 3.1 9.8 1.0
CG C:HIS117 3.1 8.0 1.0
CB C:HIS117 3.6 9.6 1.0
OE1 C:GLU104 3.8 9.9 1.0
OG1 C:THR198 3.9 9.3 1.0
C3 C:EA3305 4.0 9.6 1.0
C10 C:EA3305 4.1 11.3 1.0
NE2 C:HIS117 4.1 8.4 1.0
ND1 C:HIS91 4.1 10.2 1.0
ND1 C:HIS93 4.2 9.2 1.0
CG C:HIS93 4.2 8.8 1.0
CG C:HIS91 4.2 10.3 1.0
O5 C:EA3305 4.2 9.3 1.0
CD2 C:HIS117 4.2 8.7 1.0
O C:HOH632 4.4 22.4 1.0
CD C:GLU104 4.7 9.7 1.0
CA C:HIS117 5.0 9.3 1.0

Zinc binding site 4 out of 4 in 6r6y

Go back to Zinc Binding Sites List in 6r6y
Zinc binding site 4 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-Cyclohexylsulfanyl-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 4 of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn301

b:6.8
occ:1.00
 N1 D:EA3303 1.9 7.4 1.0
ND1 D:HIS117 2.0 6.1 1.0
NE2 D:HIS93 2.0 6.0 1.0
NE2 D:HIS91 2.0 7.2 1.0
CE1 D:HIS117 2.9 7.6 1.0
O4 D:EA3303 3.0 7.6 1.0
CD2 D:HIS93 3.0 6.4 1.0
CD2 D:HIS91 3.0 7.1 1.0
S2 D:EA3303 3.0 7.7 1.0
CE1 D:HIS91 3.0 6.9 1.0
CE1 D:HIS93 3.1 6.9 1.0
CG D:HIS117 3.1 6.2 1.0
CB D:HIS117 3.6 6.7 1.0
OE1 D:GLU104 3.8 8.6 1.0
OG1 D:THR198 4.0 7.0 1.0
C3 D:EA3303 4.1 8.5 1.0
NE2 D:HIS117 4.1 7.2 1.0
C10 D:EA3303 4.1 9.4 1.0
O5 D:EA3303 4.1 8.0 1.0
ND1 D:HIS91 4.2 7.2 1.0
ND1 D:HIS93 4.2 7.5 1.0
O D:HOH637 4.2 15.8 1.0
CG D:HIS91 4.2 6.3 1.0
CG D:HIS93 4.2 7.3 1.0
CD2 D:HIS117 4.2 7.4 1.0
CD D:GLU104 4.8 8.5 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: Tue Oct 29 06:05:06 2024

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