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Zinc in PDB 5e2s: Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-(2-Iso-Propylphenyl)Benzenesulfonamide Inhibitor

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-(2-Iso-Propylphenyl)Benzenesulfonamide Inhibitor

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-(2-Iso-Propylphenyl)Benzenesulfonamide Inhibitor:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-(2-Iso-Propylphenyl)Benzenesulfonamide Inhibitor, PDB code: 5e2s was solved by M.Ferraroni, C.T.Supuran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.251, 41.296, 71.923, 90.00, 104.34, 90.00
R / Rfree (%) 17 / 19.6

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-(2-Iso-Propylphenyl)Benzenesulfonamide Inhibitor (pdb code 5e2s). 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 4-(2-Iso-Propylphenyl)Benzenesulfonamide Inhibitor, PDB code: 5e2s:

Zinc binding site 1 out of 1 in 5e2s

Go back to Zinc Binding Sites List in 5e2s
Zinc binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-(2-Iso-Propylphenyl)Benzenesulfonamide Inhibitor


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 4-(2-Iso-Propylphenyl)Benzenesulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:5.8
occ:1.00
 O A:HOH424 1.9 2.0 0.3
NE2 A:HIS94 2.0 5.8 1.0
NE2 A:HIS96 2.0 6.9 1.0
ND1 A:HIS119 2.1 5.4 1.0
N1 A:5CX302 2.1 11.8 0.7
CD2 A:HIS94 3.0 5.8 1.0
CE1 A:HIS119 3.0 5.2 1.0
O2 A:5CX302 3.0 12.0 0.7
CD2 A:HIS96 3.0 6.7 1.0
CE1 A:HIS94 3.0 5.6 1.0
CE1 A:HIS96 3.1 6.7 1.0
S1 A:5CX302 3.1 13.2 0.7
CG A:HIS119 3.1 5.2 1.0
O A:HOH410 3.5 4.5 0.3
CB A:HIS119 3.6 5.3 1.0
OG1 A:THR199 3.9 5.9 1.0
OE1 A:GLU106 4.0 6.1 1.0
C4 A:5CX302 4.1 13.6 0.7
O3 A:5CX302 4.1 11.4 0.7
NE2 A:HIS119 4.1 5.3 1.0
CG A:HIS94 4.1 5.8 1.0
ND1 A:HIS94 4.1 5.9 1.0
ND1 A:HIS96 4.2 6.7 1.0
CG A:HIS96 4.2 6.6 1.0
CD2 A:HIS119 4.2 5.2 1.0
O A:HOH701 4.5 14.3 0.5
C5 A:5CX302 4.5 14.5 0.7
O A:HOH664 4.7 9.9 0.3
CD A:GLU106 4.9 6.3 1.0

Reference:

B.Cornelio, M.Laronze-Cochard, M.Ceruso, M.Ferraroni, G.A.Rance, F.Carta, A.N.Khlobystov, A.Fontana, C.T.Supuran, J.Sapi. 4-Arylbenzenesulfonamides As Human Carbonic Anhydrase Inhibitors (Hcais): Synthesis By Pd Nanocatalyst-Mediated Suzuki-Miyaura Reaction, Enzyme Inhibition, and X-Ray Crystallographic Studies. J.Med.Chem. V. 59 721 2016.
ISSN: ISSN 0022-2623
PubMed: 26741028
DOI: 10.1021/ACS.JMEDCHEM.5B01771
Page generated: Sun Oct 27 14:58:38 2024

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