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Zinc in PDB 6g7a: Crystal Structure of Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide

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

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide, PDB code: 6g7a 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) 73.12 / 1.42
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.296, 73.925, 91.217, 90.00, 108.92, 90.00
R / Rfree (%) 15.3 / 18.6

Other elements in 6g7a:

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

Chlorine (Cl) 5 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide (pdb code 6g7a). 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 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide, PDB code: 6g7a:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 6g7a

Go back to Zinc Binding Sites List in 6g7a
Zinc binding site 1 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-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 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:7.8
occ:1.00
 N5 A:EOQ303 1.9 9.7 0.5
N5 A:EOQ303 2.0 8.6 0.5
NE2 A:HIS93 2.0 7.6 1.0
ND1 A:HIS117 2.0 8.2 1.0
NE2 A:HIS91 2.0 7.4 1.0
O3 A:EOQ303 2.9 8.8 0.5
O3 A:EOQ303 2.9 9.5 0.5
CE1 A:HIS117 2.9 7.3 1.0
S1 A:EOQ303 3.0 9.6 0.5
S1 A:EOQ303 3.0 10.5 0.5
CE1 A:HIS93 3.0 8.1 1.0
CD2 A:HIS93 3.0 6.9 1.0
CD2 A:HIS91 3.0 9.4 1.0
CE1 A:HIS91 3.1 9.3 1.0
CG A:HIS117 3.1 6.6 1.0
CB A:HIS117 3.6 7.1 1.0
OE1 A:GLU104 3.8 9.2 1.0
OG1 A:THR198 3.9 8.8 1.0
O4 A:EOQ303 4.1 8.2 0.5
O4 A:EOQ303 4.1 9.0 0.5
NE2 A:HIS117 4.1 7.2 1.0
C2 A:EOQ303 4.1 9.9 0.5
C2 A:EOQ303 4.1 11.0 0.5
ND1 A:HIS93 4.1 7.8 1.0
ND1 A:HIS91 4.2 9.2 1.0
CG A:HIS93 4.2 7.5 1.0
CG A:HIS91 4.2 9.0 1.0
CD2 A:HIS117 4.2 7.7 1.0
O A:HOH412 4.2 21.9 1.0
C10 A:EOQ303 4.2 10.2 0.5
C10 A:EOQ303 4.2 11.8 0.5
CD A:GLU104 4.8 8.1 1.0
CA A:HIS117 5.0 7.2 1.0

Zinc binding site 2 out of 4 in 6g7a

Go back to Zinc Binding Sites List in 6g7a
Zinc binding site 2 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-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 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:6.7
occ:1.00
 N5 B:EOQ305 1.9 7.7 1.0
NE2 B:HIS91 2.0 6.4 1.0
ND1 B:HIS117 2.0 6.1 1.0
NE2 B:HIS93 2.1 6.5 1.0
CE1 B:HIS117 2.9 7.6 1.0
O3 B:EOQ305 3.0 7.8 1.0
S1 B:EOQ305 3.0 7.9 1.0
CD2 B:HIS91 3.0 6.7 1.0
CD2 B:HIS93 3.0 5.9 1.0
CE1 B:HIS91 3.1 7.0 1.0
CE1 B:HIS93 3.1 7.7 1.0
CG B:HIS117 3.1 6.1 1.0
CB B:HIS117 3.6 5.8 1.0
OE1 B:GLU104 3.9 7.9 1.0
OG1 B:THR198 3.9 7.3 1.0
NE2 B:HIS117 4.1 6.8 1.0
O B:HOH403 4.1 16.4 1.0
O4 B:EOQ305 4.1 8.0 1.0
C2 B:EOQ305 4.1 9.2 1.0
ND1 B:HIS91 4.2 7.3 1.0
CG B:HIS91 4.2 5.9 1.0
ND1 B:HIS93 4.2 7.0 1.0
C10 B:EOQ305 4.2 10.3 1.0
CD2 B:HIS117 4.2 6.5 1.0
CG B:HIS93 4.2 6.7 1.0
CD B:GLU104 4.9 6.8 1.0

Zinc binding site 3 out of 4 in 6g7a

Go back to Zinc Binding Sites List in 6g7a
Zinc binding site 3 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-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 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn301

b:9.7
occ:1.00
 N5 C:EOQ305 2.0 10.1 1.0
ND1 C:HIS117 2.0 9.6 1.0
NE2 C:HIS91 2.0 8.9 1.0
NE2 C:HIS93 2.1 9.2 1.0
O3 C:EOQ305 2.9 10.0 1.0
CE1 C:HIS117 3.0 9.4 1.0
S1 C:EOQ305 3.0 11.3 1.0
CE1 C:HIS91 3.0 9.6 1.0
CD2 C:HIS93 3.0 9.4 1.0
CE1 C:HIS93 3.0 8.7 1.0
CD2 C:HIS91 3.1 10.4 1.0
CG C:HIS117 3.1 7.8 1.0
CB C:HIS117 3.5 9.4 1.0
OE1 C:GLU104 3.8 9.7 1.0
OG1 C:THR198 3.9 9.1 1.0
O4 C:EOQ305 4.1 10.0 1.0
NE2 C:HIS117 4.1 9.4 1.0
C2 C:EOQ305 4.1 10.8 1.0
ND1 C:HIS91 4.2 11.0 1.0
ND1 C:HIS93 4.2 9.8 1.0
CG C:HIS93 4.2 8.6 1.0
CG C:HIS91 4.2 10.7 1.0
CD2 C:HIS117 4.2 8.8 1.0
O C:HOH403 4.2 22.8 1.0
C10 C:EOQ305 4.3 12.1 1.0
CD C:GLU104 4.8 9.5 1.0
CA C:HIS117 4.9 8.3 1.0

Zinc binding site 4 out of 4 in 6g7a

Go back to Zinc Binding Sites List in 6g7a
Zinc binding site 4 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII 2- (Benzylamino)-4-Chloro-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 2- (Benzylamino)-4-Chloro-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn301

b:7.2
occ:1.00
 N5 D:EOQ307 1.9 7.5 1.0
NE2 D:HIS91 2.0 7.0 1.0
ND1 D:HIS117 2.0 6.8 1.0
NE2 D:HIS93 2.0 6.6 1.0
CE1 D:HIS117 2.9 7.4 1.0
O3 D:EOQ307 3.0 7.7 1.0
S1 D:EOQ307 3.0 8.3 1.0
CD2 D:HIS91 3.0 7.6 1.0
CD2 D:HIS93 3.0 6.5 1.0
CE1 D:HIS91 3.0 7.7 1.0
CE1 D:HIS93 3.1 7.8 1.0
CG D:HIS117 3.2 6.7 1.0
CB D:HIS117 3.6 7.3 1.0
OE1 D:GLU104 3.9 8.3 1.0
OG1 D:THR198 3.9 7.2 1.0
O D:HOH402 4.1 16.7 1.0
O4 D:EOQ307 4.1 8.1 1.0
NE2 D:HIS117 4.1 7.0 1.0
CG D:HIS91 4.2 6.5 1.0
ND1 D:HIS91 4.2 8.2 1.0
C2 D:EOQ307 4.2 8.3 1.0
ND1 D:HIS93 4.2 8.0 1.0
CG D:HIS93 4.2 8.1 1.0
CD2 D:HIS117 4.2 7.7 1.0
C10 D:EOQ307 4.3 9.4 1.0
CD D:GLU104 4.9 8.3 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 21:40:52 2024

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