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Zinc in PDB 6rg4: Crystal Structure of Human Carbonic Anhydrase II in Complex with (R)- 4-(2-Benzyl-4-Methylpiperazin-1-Yl)Benzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with (R)- 4-(2-Benzyl-4-Methylpiperazin-1-Yl)Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with (R)- 4-(2-Benzyl-4-Methylpiperazin-1-Yl)Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with (R)- 4-(2-Benzyl-4-Methylpiperazin-1-Yl)Benzenesulfonamide, PDB code: 6rg4 was solved by M.Ferraroni, A.Angeli, C.Supuran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.08 / 1.25
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.370, 41.299, 71.936, 90.00, 104.38, 90.00
R / Rfree (%) 15.6 / 20

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase II in Complex with (R)- 4-(2-Benzyl-4-Methylpiperazin-1-Yl)Benzenesulfonamide (pdb code 6rg4). 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 (R)- 4-(2-Benzyl-4-Methylpiperazin-1-Yl)Benzenesulfonamide, PDB code: 6rg4:

Zinc binding site 1 out of 1 in 6rg4

Go back to Zinc Binding Sites List in 6rg4
Zinc binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase II in Complex with (R)- 4-(2-Benzyl-4-Methylpiperazin-1-Yl)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 (R)- 4-(2-Benzyl-4-Methylpiperazin-1-Yl)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:10.7
occ:1.00
 ND1 A:HIS119 2.0 9.2 1.0
NE2 A:HIS94 2.0 10.6 1.0
NE2 A:HIS96 2.0 11.3 1.0
N2 A:K45304 2.1 11.1 1.0
CE1 A:HIS119 2.9 9.6 1.0
CE1 A:HIS94 3.0 10.7 1.0
CD2 A:HIS94 3.0 11.5 1.0
CD2 A:HIS96 3.0 10.3 1.0
O1 A:K45304 3.0 10.9 1.0
CE1 A:HIS96 3.0 11.4 1.0
S A:K45304 3.0 11.1 1.0
CG A:HIS119 3.1 9.0 1.0
CB A:HIS119 3.6 9.5 1.0
O A:HOH534 3.7 28.6 1.0
OG1 A:THR199 3.9 10.4 1.0
OE1 A:GLU106 4.0 11.2 1.0
O2 A:K45304 4.1 11.4 1.0
CG A:HIS94 4.1 11.0 1.0
ND1 A:HIS94 4.1 10.4 1.0
NE2 A:HIS119 4.1 11.3 1.0
C16 A:K45304 4.2 11.8 1.0
ND1 A:HIS96 4.2 11.4 1.0
CG A:HIS96 4.2 10.7 1.0
CD2 A:HIS119 4.2 10.5 1.0
C3 A:GOL302 4.5 26.5 1.0
C15 A:K45304 4.8 13.6 1.0
CD A:GLU106 4.9 11.1 1.0
C17 A:K45304 5.0 15.2 1.0

Reference:

N.Chiaramonte, S.Bua, A.Angeli, M.Ferraroni, I.Picchioni, G.Bartolucci, L.Braconi, S.Dei, E.Teodori, C.T.Supuran, M.N.Romanelli. Sulfonamides Incorporating Piperazine Bioisosteres As Potent Human Carbonic Anhydrase I, II, IV and IX Inhibitors. Bioorg.Chem. V. 91 03130 2019.
ISSN: ISSN 0045-2068
PubMed: 31374520
DOI: 10.1016/J.BIOORG.2019.103130
Page generated: Tue Oct 29 06:33:02 2024

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