Iodine in PDB 6xyu: Update of Ache From Drosophila Melanogaster Complex with Tacrine Derivative 9-(3-Iodobenzylamino)-1,2,3,4-Tetrahydroacridine

All present enzymatic activity of Update of Ache From Drosophila Melanogaster Complex with Tacrine Derivative 9-(3-Iodobenzylamino)-1,2,3,4-Tetrahydroacridine:
3.1.1.7;

The structure of Update of Ache From Drosophila Melanogaster Complex with Tacrine Derivative 9-(3-Iodobenzylamino)-1,2,3,4-Tetrahydroacridine, PDB code: 6xyu was solved by F.Nachon, J.L.Sussman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.45 / 2.51
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	94.910, 94.910, 160.040, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 25.2

The binding sites of Iodine atom in the Update of Ache From Drosophila Melanogaster Complex with Tacrine Derivative 9-(3-Iodobenzylamino)-1,2,3,4-Tetrahydroacridine (pdb code 6xyu). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Update of Ache From Drosophila Melanogaster Complex with Tacrine Derivative 9-(3-Iodobenzylamino)-1,2,3,4-Tetrahydroacridine, PDB code: 6xyu:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Update of Ache From Drosophila Melanogaster Complex with Tacrine Derivative 9-(3-Iodobenzylamino)-1,2,3,4-Tetrahydroacridine


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Update of Ache From Drosophila Melanogaster Complex with Tacrine Derivative 9-(3-Iodobenzylamino)-1,2,3,4-Tetrahydroacridine within 5.0Å range: probe atom residue distance (Å) B Occ A:I604 b:0.6 occ:0.67 I1 A:I40604 0.0 0.6 0.7 C17 A:I40604 2.1 97.3 1.0 O A:HOH823 2.9 37.9 1.0 C16 A:I40604 3.0 90.7 1.0 C18 A:I40604 3.1 85.9 1.0 OH A:TYR71 3.7 84.6 1.0 CZ A:PHE330 3.7 55.9 1.0 O A:GLY150 3.7 44.0 1.0 CE1 A:PHE330 3.8 60.8 1.0 C A:GLY150 3.8 47.0 1.0 N A:GLY151 4.0 50.4 1.0 CA A:GLY151 4.0 50.9 1.0 C15 A:I40604 4.3 79.0 1.0 C19 A:I40604 4.4 70.5 1.0 CA A:GLY150 4.4 49.2 1.0 CE2 A:PHE330 4.5 50.0 1.0 CZ A:TYR71 4.5 76.8 1.0 CE1 A:PHE371 4.6 51.2 1.0 CD1 A:PHE330 4.6 64.9 1.0 OG1 A:THR154 4.6 53.1 1.0 CE1 A:TYR71 4.9 66.9 1.0 C20 A:I40604 4.9 69.8 1.0

Iodine binding site 2 out of 2 in the Update of Ache From Drosophila Melanogaster Complex with Tacrine Derivative 9-(3-Iodobenzylamino)-1,2,3,4-Tetrahydroacridine


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Update of Ache From Drosophila Melanogaster Complex with Tacrine Derivative 9-(3-Iodobenzylamino)-1,2,3,4-Tetrahydroacridine within 5.0Å range: probe atom residue distance (Å) B Occ A:I605 b:88.6 occ:0.92 CB A:SER238 2.1 92.9 1.0 O A:HOH823 3.3 37.9 1.0 CA A:SER238 3.3 57.9 1.0 N A:ALA239 3.5 45.5 1.0 NE2 A:HIS480 3.5 59.2 1.0 C A:SER238 3.8 50.3 1.0 N A:GLY151 3.9 50.4 1.0 CE1 A:HIS480 4.1 61.0 1.0 N A:GLY150 4.2 56.9 1.0 CA A:GLY151 4.4 50.9 1.0 CZ A:PHE371 4.4 55.5 1.0 CE1 A:PHE440 4.5 48.6 1.0 CH2 A:TRP271 4.5 46.5 1.0 CD2 A:HIS480 4.6 58.2 1.0 N A:SER238 4.6 56.7 1.0 CZ3 A:TRP271 4.6 49.0 1.0 CA A:ALA239 4.6 46.9 1.0 CB A:ALA239 4.7 44.2 1.0 C A:GLY150 4.8 47.0 1.0 CA A:GLY150 4.8 49.2 1.0 CZ A:PHE440 4.8 57.3 1.0 C3 A:I40604 4.9 67.5 1.0 CZ2 A:TRP271 4.9 49.6 1.0

F.Nachon, T.L.Rosenberry, I.Silman, J.L.Sussman. A Second Look at the Crystal Structures Ofdrosophila Melanogasteracetylcholinesterase in Complex with Tacrine Derivatives Provides Insights Concerning Catalytic Intermediates and the Design of Specific Insecticides. Molecules V. 25 2020.
ISSN: ESSN 1420-3049
PubMed: 32155891
DOI: 10.3390/MOLECULES25051198