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Zinc in PDB 3hkt: Human Carbonic Anhydrase II in Complex with Alpha-D-Glucopyranosyl-(1- >4)-1-Thio-Beta-D-Glucopyranosylsulfonamide

Enzymatic activity of Human Carbonic Anhydrase II in Complex with Alpha-D-Glucopyranosyl-(1- >4)-1-Thio-Beta-D-Glucopyranosylsulfonamide

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with Alpha-D-Glucopyranosyl-(1- >4)-1-Thio-Beta-D-Glucopyranosylsulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase II in Complex with Alpha-D-Glucopyranosyl-(1- >4)-1-Thio-Beta-D-Glucopyranosylsulfonamide, PDB code: 3hkt 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) 23.35 / 2.36
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.347, 41.671, 72.488, 90.00, 104.92, 90.00
R / Rfree (%) 15.5 / 24.8

Zinc Binding Sites:

The binding sites of Zinc atom in the Human Carbonic Anhydrase II in Complex with Alpha-D-Glucopyranosyl-(1- >4)-1-Thio-Beta-D-Glucopyranosylsulfonamide (pdb code 3hkt). 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 Alpha-D-Glucopyranosyl-(1- >4)-1-Thio-Beta-D-Glucopyranosylsulfonamide, PDB code: 3hkt:

Zinc binding site 1 out of 1 in 3hkt

Go back to Zinc Binding Sites List in 3hkt
Zinc binding site 1 out of 1 in the Human Carbonic Anhydrase II in Complex with Alpha-D-Glucopyranosyl-(1- >4)-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 Alpha-D-Glucopyranosyl-(1- >4)-1-Thio-Beta-D-Glucopyranosylsulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn261

b:11.6
occ:1.00
 NAJ A:2SD300 1.9 17.7 1.0
NE2 A:HIS96 2.0 2.0 1.0
NE2 A:HIS94 2.0 4.9 1.0
ND1 A:HIS119 2.1 6.5 1.0
CD2 A:HIS96 2.9 4.1 1.0
CE1 A:HIS119 2.9 8.4 1.0
CE1 A:HIS96 3.0 3.4 1.0
CD2 A:HIS94 3.0 9.1 1.0
CE1 A:HIS94 3.0 8.0 1.0
SAI A:2SD300 3.1 23.9 1.0
CG A:HIS119 3.2 8.9 1.0
OAE A:2SD300 3.2 22.5 1.0
CB A:HIS119 3.6 8.4 1.0
O2 A:2SD300 3.7 22.4 1.0
OG1 A:THR198 3.9 10.9 1.0
C2 A:2SD300 4.0 24.6 1.0
ND1 A:HIS96 4.1 3.6 1.0
CG A:HIS96 4.1 6.4 1.0
NE2 A:HIS119 4.1 6.0 1.0
ND1 A:HIS94 4.1 7.2 1.0
CG A:HIS94 4.1 8.7 1.0
OE1 A:GLU106 4.1 9.5 1.0
C1 A:2SD300 4.2 24.1 1.0
CD2 A:HIS119 4.2 6.4 1.0
OAM A:2SD300 4.3 22.6 1.0
CD A:GLU106 4.9 7.3 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: Sat Oct 26 06:23:55 2024

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