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Zinc in PDB 3hkn: Human Carbonic Anhydrase II in Complex with (2,3,4,6-Tetra-O-Acetyl- Beta-D-Galactopyranosyl) -(1-4)-1,2,3,6-Tetra-O-Acetyl-1-Thio-Beta-D- Glucopyranosylsulfonamide

Enzymatic activity of Human Carbonic Anhydrase II in Complex with (2,3,4,6-Tetra-O-Acetyl- Beta-D-Galactopyranosyl) -(1-4)-1,2,3,6-Tetra-O-Acetyl-1-Thio-Beta-D- Glucopyranosylsulfonamide

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with (2,3,4,6-Tetra-O-Acetyl- Beta-D-Galactopyranosyl) -(1-4)-1,2,3,6-Tetra-O-Acetyl-1-Thio-Beta-D- Glucopyranosylsulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase II in Complex with (2,3,4,6-Tetra-O-Acetyl- Beta-D-Galactopyranosyl) -(1-4)-1,2,3,6-Tetra-O-Acetyl-1-Thio-Beta-D- Glucopyranosylsulfonamide, PDB code: 3hkn was solved by B.Paul, S.-A.Poulsen, A.Hofmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 23.89 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.400, 41.700, 72.500, 90.00, 104.50, 90.00
R / Rfree (%) 19.8 / 22

Zinc Binding Sites:

The binding sites of Zinc atom in the Human Carbonic Anhydrase II in Complex with (2,3,4,6-Tetra-O-Acetyl- Beta-D-Galactopyranosyl) -(1-4)-1,2,3,6-Tetra-O-Acetyl-1-Thio-Beta-D- Glucopyranosylsulfonamide (pdb code 3hkn). 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 Human Carbonic Anhydrase II in Complex with (2,3,4,6-Tetra-O-Acetyl- Beta-D-Galactopyranosyl) -(1-4)-1,2,3,6-Tetra-O-Acetyl-1-Thio-Beta-D- Glucopyranosylsulfonamide, PDB code: 3hkn:

Zinc binding site 1 out of 1 in 3hkn

Go back to Zinc Binding Sites List in 3hkn
Zinc binding site 1 out of 1 in the Human Carbonic Anhydrase II in Complex with (2,3,4,6-Tetra-O-Acetyl- Beta-D-Galactopyranosyl) -(1-4)-1,2,3,6-Tetra-O-Acetyl-1-Thio-Beta-D- Glucopyranosylsulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Carbonic Anhydrase II in Complex with (2,3,4,6-Tetra-O-Acetyl- Beta-D-Galactopyranosyl) -(1-4)-1,2,3,6-Tetra-O-Acetyl-1-Thio-Beta-D- Glucopyranosylsulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn261

b:12.3
occ:1.00
 NE2 A:HIS96 2.1 8.5 1.0
NAJ A:MFS300 2.1 12.3 0.8
ND1 A:HIS119 2.1 11.0 1.0
NE2 A:HIS94 2.1 15.4 1.0
CD2 A:HIS96 2.9 11.5 1.0
CE1 A:HIS119 3.0 10.9 1.0
CD2 A:HIS94 3.0 15.0 1.0
OAE A:MFS300 3.0 25.5 0.8
SAI A:MFS300 3.1 24.6 0.8
CE1 A:HIS96 3.2 11.4 1.0
CG A:HIS119 3.2 10.6 1.0
CE1 A:HIS94 3.2 17.1 1.0
CB A:HIS119 3.6 11.4 1.0
O2 A:MFS300 3.7 51.4 0.8
OG1 A:THR198 3.9 12.4 1.0
OE1 A:GLU106 4.0 12.3 1.0
O15 A:MFS300 4.1 52.6 0.8
C14 A:MFS300 4.1 51.9 0.8
CG A:HIS96 4.1 9.2 1.0
NE2 A:HIS119 4.1 9.0 1.0
OAM A:MFS300 4.2 16.4 0.8
CG A:HIS94 4.2 12.7 1.0
ND1 A:HIS96 4.2 12.4 1.0
ND1 A:HIS94 4.2 14.5 1.0
CD2 A:HIS119 4.3 10.1 1.0
C1 A:MFS300 4.4 36.3 0.8
C2 A:MFS300 4.5 47.0 0.8
CD A:GLU106 4.9 14.1 1.0

Reference:

M.Lopez, B.Paul, A.Hofmann, J.Morizzi, Q.K.Wu, S.A.Charman, A.Innocenti, D.Vullo, C.T.Supuran, S.A.Poulsen. S-Glycosyl Primary Sulfonamides--A New Structural Class For Selective Inhibition of Cancer-Associated Carbonic Anhydrases. J.Med.Chem. V. 52 6421 2009.
ISSN: ISSN 0022-2623
PubMed: 19827837
DOI: 10.1021/JM900914E
Page generated: Thu Oct 24 14:28:56 2024

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