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Zinc in PDB 6got: Crystal Structure of Human Carbonic Anhydrase II in Complex with the Inhibitor 4-(Phenethylthio)Benzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with the Inhibitor 4-(Phenethylthio)Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with the Inhibitor 4-(Phenethylthio)Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with the Inhibitor 4-(Phenethylthio)Benzenesulfonamide, PDB code: 6got was solved by M.Ferraroni, C.T.Supuran, A.Angeli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.11 / 1.56
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.443, 41.284, 72.171, 90.00, 104.38, 90.00
R / Rfree (%) 19.9 / 22.3

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase II in Complex with the Inhibitor 4-(Phenethylthio)Benzenesulfonamide (pdb code 6got). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of Human Carbonic Anhydrase II in Complex with the Inhibitor 4-(Phenethylthio)Benzenesulfonamide, PDB code: 6got:

Zinc binding site 1 out of 1 in 6got

Go back to Zinc Binding Sites List in 6got
Zinc binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase II in Complex with the Inhibitor 4-(Phenethylthio)Benzenesulfonamide


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 II in Complex with the Inhibitor 4-(Phenethylthio)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:9.5
occ:1.00
 N A:F6W304 1.9 9.0 0.5
NE2 A:HIS94 2.0 8.3 1.0
NE2 A:HIS96 2.0 9.0 1.0
ND1 A:HIS119 2.1 8.1 1.0
CE1 A:HIS119 2.9 8.3 1.0
CD2 A:HIS94 3.0 8.7 1.0
O1 A:F6W304 3.0 11.0 0.5
CE1 A:HIS96 3.0 9.9 1.0
CE1 A:HIS94 3.0 8.1 1.0
CD2 A:HIS96 3.1 8.9 1.0
S A:F6W304 3.1 13.5 0.5
CG A:HIS119 3.2 7.9 1.0
CB A:HIS119 3.6 8.1 1.0
O A:HOH441 3.6 18.0 1.0
OG1 A:THR199 3.9 9.3 1.0
OE1 A:GLU106 4.0 10.6 1.0
O A:F6W304 4.1 10.1 0.5
NE2 A:HIS119 4.1 7.9 1.0
CG A:HIS94 4.1 8.6 1.0
ND1 A:HIS94 4.1 9.2 1.0
C A:F6W304 4.1 13.9 0.5
ND1 A:HIS96 4.2 9.6 1.0
CG A:HIS96 4.2 9.2 1.0
CD2 A:HIS119 4.2 8.3 1.0
O A:HOH518 4.5 18.9 1.0
C1 A:F6W304 4.8 16.0 0.5
CD A:GLU106 4.9 10.6 1.0
O A:HOH510 4.9 32.7 1.0
C3 A:F6W304 5.0 14.9 0.5

Reference:

A.Angeli, D.Tanini, A.Capperucci, G.Malevolti, F.Turco, M.Ferraroni, C.T.Supuran. Synthesis of Different Thio-Scaffolds Bearing Sulfonamide with Subnanomolar Carbonic Anhydrase II and IX Inhibitory Properties and X-Ray Investigations For Their Inhibitory Mechanism. Bioorg. Chem. V. 81 642 2018.
ISSN: ISSN 1090-2120
PubMed: 30253337
DOI: 10.1016/J.BIOORG.2018.09.028
Page generated: Mon Oct 28 21:58:01 2024

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