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Zinc in PDB 4z1e: Carbonic Anhydrase Inhibitors: Design and Synthesis of New Heteroaryl- N-Carbonylbenzenesulfonamides Targeting Druggable Human Carbonic Anhydrase Isoforms (Hca VII, Hca IX, and Hca Xiv)

Enzymatic activity of Carbonic Anhydrase Inhibitors: Design and Synthesis of New Heteroaryl- N-Carbonylbenzenesulfonamides Targeting Druggable Human Carbonic Anhydrase Isoforms (Hca VII, Hca IX, and Hca Xiv)

All present enzymatic activity of Carbonic Anhydrase Inhibitors: Design and Synthesis of New Heteroaryl- N-Carbonylbenzenesulfonamides Targeting Druggable Human Carbonic Anhydrase Isoforms (Hca VII, Hca IX, and Hca Xiv):
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase Inhibitors: Design and Synthesis of New Heteroaryl- N-Carbonylbenzenesulfonamides Targeting Druggable Human Carbonic Anhydrase Isoforms (Hca VII, Hca IX, and Hca Xiv), PDB code: 4z1e was solved by J.Brynda, K.Pospisilova, P.Rezacova, P.Pachl, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.33 / 2.01
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.390, 41.450, 72.290, 90.00, 104.36, 90.00
R / Rfree (%) 17.2 / 24.4

Zinc Binding Sites:

The binding sites of Zinc atom in the Carbonic Anhydrase Inhibitors: Design and Synthesis of New Heteroaryl- N-Carbonylbenzenesulfonamides Targeting Druggable Human Carbonic Anhydrase Isoforms (Hca VII, Hca IX, and Hca Xiv) (pdb code 4z1e). 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 Carbonic Anhydrase Inhibitors: Design and Synthesis of New Heteroaryl- N-Carbonylbenzenesulfonamides Targeting Druggable Human Carbonic Anhydrase Isoforms (Hca VII, Hca IX, and Hca Xiv), PDB code: 4z1e:

Zinc binding site 1 out of 1 in 4z1e

Go back to Zinc Binding Sites List in 4z1e
Zinc binding site 1 out of 1 in the Carbonic Anhydrase Inhibitors: Design and Synthesis of New Heteroaryl- N-Carbonylbenzenesulfonamides Targeting Druggable Human Carbonic Anhydrase Isoforms (Hca VII, Hca IX, and Hca Xiv)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Carbonic Anhydrase Inhibitors: Design and Synthesis of New Heteroaryl- N-Carbonylbenzenesulfonamides Targeting Druggable Human Carbonic Anhydrase Isoforms (Hca VII, Hca IX, and Hca Xiv) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:20.1
occ:1.00
 N1 A:DF5302 1.9 27.6 1.0
NE2 A:HIS94 1.9 26.4 1.0
ND1 A:HIS119 1.9 28.6 1.0
NE2 A:HIS96 1.9 25.5 1.0
CE1 A:HIS119 2.8 33.5 1.0
CD2 A:HIS94 2.8 35.2 1.0
CD2 A:HIS96 2.9 29.2 1.0
CE1 A:HIS94 3.0 34.0 1.0
CE1 A:HIS96 3.0 31.7 1.0
CG A:HIS119 3.1 32.3 1.0
S A:DF5302 3.1 32.8 1.0
O2 A:DF5302 3.1 32.2 1.0
CB A:HIS119 3.6 27.4 1.0
O A:HOH555 3.9 41.2 1.0
OE1 A:GLU106 4.0 27.4 1.0
OG1 A:THR198 4.0 26.8 1.0
NE2 A:HIS119 4.0 28.1 1.0
CG A:HIS94 4.0 30.8 1.0
ND1 A:HIS94 4.0 29.4 1.0
ND1 A:HIS96 4.1 27.4 1.0
CG A:HIS96 4.1 27.3 1.0
O1 A:DF5302 4.1 30.8 1.0
CD2 A:HIS119 4.2 29.3 1.0
C2 A:DF5302 4.2 36.0 1.0
C1 A:DF5302 4.8 39.5 1.0
CD A:GLU106 4.9 30.0 1.0
C3 A:DF5302 5.0 34.9 1.0

Reference:

M.R.Buemi, L.De Luca, S.Ferro, E.Bruno, M.Ceruso, C.T.Supuran, K.Pospisilova, J.Brynda, P.Rezacova, R.Gitto. Carbonic Anhydrase Inhibitors: Design, Synthesis and Structural Characterization of New Heteroaryl-N-Carbonylbenzenesulfonamides Targeting Druggable Human Carbonic Anhydrase Isoforms. Eur.J.Med.Chem. V. 102 223 2015.
ISSN: ISSN 0223-5234
PubMed: 26276436
DOI: 10.1016/J.EJMECH.2015.07.049
Page generated: Sun Oct 27 11:34:57 2024

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