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Zinc in PDB 2h15: Carbonic Anhydrase Inhibitors: Clashing with ALA65 As A Means of Designing Isozyme-Selective Inhibitors That Show Low Affinity For the Ubiquitous Isozyme II

Enzymatic activity of Carbonic Anhydrase Inhibitors: Clashing with ALA65 As A Means of Designing Isozyme-Selective Inhibitors That Show Low Affinity For the Ubiquitous Isozyme II

All present enzymatic activity of Carbonic Anhydrase Inhibitors: Clashing with ALA65 As A Means of Designing Isozyme-Selective Inhibitors That Show Low Affinity For the Ubiquitous Isozyme II:
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase Inhibitors: Clashing with ALA65 As A Means of Designing Isozyme-Selective Inhibitors That Show Low Affinity For the Ubiquitous Isozyme II, PDB code: 2h15 was solved by J.Y.Winum, C.Temperini, S.Ciattini, A.Scozzafava, C.T.Supuran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.150, 41.550, 72.250, 90.00, 104.23, 90.00
R / Rfree (%) 18.6 / 22.5

Other elements in 2h15:

The structure of Carbonic Anhydrase Inhibitors: Clashing with ALA65 As A Means of Designing Isozyme-Selective Inhibitors That Show Low Affinity For the Ubiquitous Isozyme II also contains other interesting chemical elements:

Mercury (Hg) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Carbonic Anhydrase Inhibitors: Clashing with ALA65 As A Means of Designing Isozyme-Selective Inhibitors That Show Low Affinity For the Ubiquitous Isozyme II (pdb code 2h15). 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: Clashing with ALA65 As A Means of Designing Isozyme-Selective Inhibitors That Show Low Affinity For the Ubiquitous Isozyme II, PDB code: 2h15:

Zinc binding site 1 out of 1 in 2h15

Go back to Zinc Binding Sites List in 2h15
Zinc binding site 1 out of 1 in the Carbonic Anhydrase Inhibitors: Clashing with ALA65 As A Means of Designing Isozyme-Selective Inhibitors That Show Low Affinity For the Ubiquitous Isozyme II


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: Clashing with ALA65 As A Means of Designing Isozyme-Selective Inhibitors That Show Low Affinity For the Ubiquitous Isozyme II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn262

b:6.8
occ:1.00
 N1 A:B19300 1.8 9.5 1.0
NE2 A:HIS94 1.9 3.5 1.0
ND1 A:HIS119 2.0 2.0 1.0
NE2 A:HIS96 2.0 2.0 1.0
CD2 A:HIS94 2.9 4.8 1.0
CE1 A:HIS119 2.9 2.0 1.0
CE1 A:HIS94 2.9 6.2 1.0
S1 A:B19300 2.9 14.1 1.0
CD2 A:HIS96 3.0 4.7 1.0
CG A:HIS119 3.1 2.1 1.0
CE1 A:HIS96 3.1 3.9 1.0
O8 A:B19300 3.1 14.8 1.0
CB A:HIS119 3.5 2.0 1.0
N2 A:B19300 3.7 18.5 1.0
OG1 A:THR199 3.9 2.0 1.0
ND1 A:HIS94 4.0 5.6 1.0
CG A:HIS94 4.0 2.5 1.0
NE2 A:HIS119 4.1 2.8 1.0
OE1 A:GLU106 4.1 4.0 1.0
O7 A:B19300 4.1 14.3 1.0
CD2 A:HIS119 4.2 3.3 1.0
CG A:HIS96 4.2 3.7 1.0
ND1 A:HIS96 4.2 2.0 1.0
O5 A:B19300 4.4 24.7 1.0
C1 A:B19300 4.9 23.5 1.0
CD A:GLU106 4.9 6.3 1.0
CA A:HIS119 5.0 2.0 1.0

Reference:

J.Y.Winum, C.Temperini, K.El Cheikh, A.Innocenti, D.Vullo, S.Ciattini, J.L.Montero, A.Scozzafava, C.T.Supuran. Carbonic Anhydrase Inhibitors: Clash with ALA65 As A Means For Designing Inhibitors with Low Affinity For the Ubiquitous Isozyme II, Exemplified By the Crystal Structure of the Topiramate Sulfamide Analogue. J.Med.Chem. V. 49 7024 2006.
ISSN: ISSN 0022-2623
PubMed: 17125255
DOI: 10.1021/JM060807N
Page generated: Thu Oct 17 00:27:41 2024

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