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Zinc in PDB 5n1r: Crystal Structure of Human Carbonic Anhydrase II in Complex with the Inhibitor 4'-Pyrazol-1-Ylmethyl-Biphenyl-4-Sulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with the Inhibitor 4'-Pyrazol-1-Ylmethyl-Biphenyl-4-Sulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with the Inhibitor 4'-Pyrazol-1-Ylmethyl-Biphenyl-4-Sulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with the Inhibitor 4'-Pyrazol-1-Ylmethyl-Biphenyl-4-Sulfonamide, PDB code: 5n1r was solved by M.Ferraroni, C.T.Supuran, A.Scozzafava, F.Carta, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.332, 41.296, 71.991, 90.00, 104.31, 90.00
R / Rfree (%) 16.6 / 19.5

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase II in Complex with the Inhibitor 4'-Pyrazol-1-Ylmethyl-Biphenyl-4-Sulfonamide (pdb code 5n1r). 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'-Pyrazol-1-Ylmethyl-Biphenyl-4-Sulfonamide, PDB code: 5n1r:

Zinc binding site 1 out of 1 in 5n1r

Go back to Zinc Binding Sites List in 5n1r
Zinc binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase II in Complex with the Inhibitor 4'-Pyrazol-1-Ylmethyl-Biphenyl-4-Sulfonamide


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'-Pyrazol-1-Ylmethyl-Biphenyl-4-Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:6.3
occ:1.00
 O18 A:8GH303 2.0 8.1 1.0
ND1 A:HIS119 2.0 6.1 1.0
NE2 A:HIS96 2.0 6.7 1.0
NE2 A:HIS94 2.1 6.0 1.0
CE1 A:HIS119 2.9 5.3 1.0
CD2 A:HIS96 3.0 6.8 1.0
CD2 A:HIS94 3.0 7.2 1.0
CE1 A:HIS96 3.1 7.1 1.0
S1 A:8GH303 3.1 8.9 1.0
N20 A:8GH303 3.1 6.2 1.0
CE1 A:HIS94 3.1 5.9 1.0
CG A:HIS119 3.1 5.7 1.0
CB A:HIS119 3.6 6.2 1.0
O A:HOH483 3.6 27.4 1.0
OG1 A:THR199 3.9 6.0 1.0
OE1 A:GLU106 4.0 7.2 1.0
NE2 A:HIS119 4.1 6.8 1.0
O19 A:8GH303 4.1 7.1 1.0
CG A:HIS96 4.2 6.7 1.0
CG A:HIS94 4.2 6.9 1.0
ND1 A:HIS96 4.2 6.5 1.0
ND1 A:HIS94 4.2 6.5 1.0
CD2 A:HIS119 4.2 6.5 1.0
C1 A:8GH303 4.2 10.3 1.0
C3 A:GOL302 4.4 11.4 1.0
C2 A:8GH303 4.9 11.3 1.0
CD A:GLU106 4.9 7.6 1.0

Reference:

M.Ferraroni, B.Cornelio, J.Sapi, C.T.Supuran, A.Scozzafava. Sulfonamide Carbonic Anhydrase Inhibitors: Zinc Coordination and Tail Effects Influence Inhibitory Efficacy and Selectivity For Different Isoforms Inorg.Chim.Acta. V. 470 128 2018.
ISSN: ISSN 0020-1693
DOI: 10.1016/J.ICA.2017.03.038
Page generated: Sun Oct 27 22:27:54 2024

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