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Zinc in PDB 6g5l: Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-(Cyclohexylamino)-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide

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

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-(Cyclohexylamino)-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-(Cyclohexylamino)-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide, PDB code: 6g5l 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) 73.08 / 1.21
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.127, 74.235, 91.527, 90.00, 108.64, 90.00
R / Rfree (%) 13.6 / 17.3

Other elements in 6g5l:

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

Chlorine (Cl) 6 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-(Cyclohexylamino)-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide (pdb code 6g5l). 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-(Cyclohexylamino)-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide, PDB code: 6g5l:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 6g5l

Go back to Zinc Binding Sites List in 6g5l
Zinc binding site 1 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-(Cyclohexylamino)-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-(Cyclohexylamino)-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:9.2
occ:1.00
 N5 A:EM5302 2.0 11.5 0.5
N5 A:EM5302 2.0 9.1 0.5
NE2 A:HIS91 2.0 9.0 1.0
ND1 A:HIS117 2.0 8.9 1.0
NE2 A:HIS93 2.0 9.3 1.0
CE1 A:HIS117 2.9 8.8 1.0
O3 A:EM5302 3.0 9.9 0.5
O3 A:EM5302 3.0 10.3 0.5
S1 A:EM5302 3.0 10.0 0.5
S1 A:EM5302 3.0 9.7 0.5
CD2 A:HIS91 3.0 9.6 1.0
CD2 A:HIS93 3.0 8.8 1.0
CE1 A:HIS91 3.0 9.8 1.0
CE1 A:HIS93 3.0 9.3 1.0
CG A:HIS117 3.1 8.7 1.0
CB A:HIS117 3.6 9.7 1.0
OE1 A:GLU104 3.8 10.5 1.0
OG1 A:THR198 4.0 9.5 1.0
C2 A:EM5302 4.1 10.1 0.5
C2 A:EM5302 4.1 9.8 0.5
NE2 A:HIS117 4.1 9.2 1.0
O4 A:EM5302 4.1 9.8 0.5
O4 A:EM5302 4.1 9.4 0.5
ND1 A:HIS93 4.2 10.3 1.0
ND1 A:HIS91 4.2 10.0 1.0
CG A:HIS93 4.2 9.0 1.0
C10 A:EM5302 4.2 9.9 0.5
CG A:HIS91 4.2 9.6 1.0
C10 A:EM5302 4.2 11.6 0.5
CD2 A:HIS117 4.2 9.3 1.0
O A:HOH401 4.3 21.5 1.0
CD A:GLU104 4.8 9.5 1.0

Zinc binding site 2 out of 4 in 6g5l

Go back to Zinc Binding Sites List in 6g5l
Zinc binding site 2 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-(Cyclohexylamino)-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-(Cyclohexylamino)-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:7.8
occ:1.00
 N5 B:EM5302 1.9 7.1 0.5
N5 B:EM5302 2.0 11.1 0.5
ND1 B:HIS117 2.0 7.1 1.0
NE2 B:HIS91 2.0 8.0 1.0
NE2 B:HIS93 2.0 7.7 1.0
CE1 B:HIS117 2.9 7.9 1.0
O3 B:EM5302 2.9 9.8 0.5
O3 B:EM5302 2.9 8.7 0.5
CD2 B:HIS91 3.0 8.5 1.0
S1 B:EM5302 3.0 8.2 0.5
S1 B:EM5302 3.0 8.8 0.5
CD2 B:HIS93 3.0 8.1 1.0
CE1 B:HIS91 3.0 8.4 1.0
CE1 B:HIS93 3.0 8.7 1.0
CG B:HIS117 3.1 7.2 1.0
CB B:HIS117 3.6 7.8 1.0
OE1 B:GLU104 3.8 9.5 1.0
OG1 B:THR198 3.9 8.9 1.0
C2 B:EM5302 4.1 8.7 0.5
C2 B:EM5302 4.1 9.2 0.5
O4 B:EM5302 4.1 8.5 0.5
O4 B:EM5302 4.1 9.0 0.5
O B:HOH404 4.1 17.8 1.0
NE2 B:HIS117 4.1 8.0 1.0
ND1 B:HIS91 4.1 8.4 1.0
ND1 B:HIS93 4.2 8.6 1.0
CG B:HIS91 4.2 7.6 1.0
CG B:HIS93 4.2 8.0 1.0
C10 B:EM5302 4.2 10.0 0.5
CD2 B:HIS117 4.2 7.7 1.0
C10 B:EM5302 4.2 10.7 0.5
CD B:GLU104 4.9 8.6 1.0

Zinc binding site 3 out of 4 in 6g5l

Go back to Zinc Binding Sites List in 6g5l
Zinc binding site 3 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-(Cyclohexylamino)-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-(Cyclohexylamino)-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn301

b:13.4
occ:1.00
 N5 C:EM5302 2.0 12.7 1.0
ND1 C:HIS117 2.0 15.2 1.0
NE2 C:HIS93 2.0 13.7 1.0
NE2 C:HIS91 2.0 15.3 1.0
O3 C:EM5302 2.9 13.6 1.0
CE1 C:HIS117 2.9 13.2 1.0
CD2 C:HIS93 3.0 13.7 1.0
CD2 C:HIS91 3.0 14.5 1.0
CE1 C:HIS91 3.0 15.0 1.0
CE1 C:HIS93 3.0 13.2 1.0
S1 C:EM5302 3.0 13.2 1.0
CG C:HIS117 3.1 13.3 1.0
CB C:HIS117 3.5 14.3 1.0
OE1 C:GLU104 3.8 13.8 1.0
OG1 C:THR198 3.9 12.4 1.0
C2 C:EM5302 4.1 14.8 1.0
NE2 C:HIS117 4.1 12.2 1.0
O4 C:EM5302 4.1 12.7 1.0
ND1 C:HIS91 4.1 14.7 1.0
CG C:HIS91 4.1 15.0 1.0
ND1 C:HIS93 4.2 14.1 1.0
CG C:HIS93 4.2 12.3 1.0
C10 C:EM5302 4.2 14.6 1.0
CD2 C:HIS117 4.2 13.0 1.0
O C:HOH581 4.4 27.2 1.0
CD C:GLU104 4.8 13.3 1.0
CA C:HIS117 4.9 14.0 1.0

Zinc binding site 4 out of 4 in 6g5l

Go back to Zinc Binding Sites List in 6g5l
Zinc binding site 4 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4- Chloro-2-(Cyclohexylamino)-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-(Cyclohexylamino)-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn301

b:9.1
occ:1.00
 N5 D:EM5302 2.0 10.3 1.0
NE2 D:HIS91 2.0 9.2 1.0
ND1 D:HIS117 2.0 8.6 1.0
NE2 D:HIS93 2.0 8.8 1.0
CE1 D:HIS117 2.9 9.1 1.0
O3 D:EM5302 3.0 10.6 1.0
CE1 D:HIS91 3.0 9.5 1.0
CD2 D:HIS93 3.0 9.2 1.0
S1 D:EM5302 3.0 9.9 1.0
CD2 D:HIS91 3.0 9.4 1.0
CE1 D:HIS93 3.0 10.0 1.0
CG D:HIS117 3.1 9.4 1.0
CB D:HIS117 3.6 9.3 1.0
OE1 D:GLU104 3.8 10.7 1.0
OG1 D:THR198 3.9 9.7 1.0
C2 D:EM5302 4.1 10.7 1.0
NE2 D:HIS117 4.1 9.4 1.0
O4 D:EM5302 4.1 10.1 1.0
ND1 D:HIS91 4.1 9.9 1.0
ND1 D:HIS93 4.2 9.6 1.0
CG D:HIS91 4.2 8.7 1.0
O D:HOH613 4.2 17.6 1.0
CD2 D:HIS117 4.2 10.3 1.0
CG D:HIS93 4.2 9.1 1.0
C10 D:EM5302 4.2 11.5 1.0
CD D:GLU104 4.8 9.6 1.0

Reference:

A.Zaksauskas, E.Capkauskaite, L.Jezepcikas, V.Linkuviene, M.Kisonaite, A.Smirnov, E.Manakova, S.Grazulis, D.Matulis. Design of Two-Tail Compounds with Rotationally Fixed Benzenesulfonamide Ring As Inhibitors of Carbonic Anhydrases. Eur J Med Chem V. 156 61 2018.
ISSN: ISSN 1768-3254
PubMed: 30006175
DOI: 10.1016/J.EJMECH.2018.06.059
Page generated: Mon Oct 28 21:36:47 2024

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