Atomistry » Zinc » PDB 6g3o-6gcn » 6g7a
Atomistry »
  Zinc »
    PDB 6g3o-6gcn »
      6g7a »

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

Last articles

Zn in 9J0N
Zn in 9J0O
Zn in 9J0P
Zn in 9FJX
Zn in 9EKB
Zn in 9C0F
Zn in 9CAH
Zn in 9CH0
Zn in 9CH3
Zn in 9CH1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy