Iodine in PDB 4arr: Crystal Structure of the N-Terminal Domain of Drosophila Toll Receptor with the Magic Triangle I3C

The structure of Crystal Structure of the N-Terminal Domain of Drosophila Toll Receptor with the Magic Triangle I3C, PDB code: 4arr was solved by M.Gangloff, N.J.Gay, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.70 / 3.00
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	87.643, 87.643, 220.741, 90.00, 90.00, 90.00
R / Rfree (%)	22.4 / 25.4

The binding sites of Iodine atom in the Crystal Structure of the N-Terminal Domain of Drosophila Toll Receptor with the Magic Triangle I3C (pdb code 4arr). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 6 binding sites of Iodine where determined in the Crystal Structure of the N-Terminal Domain of Drosophila Toll Receptor with the Magic Triangle I3C, PDB code: 4arr:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6;

Iodine binding site 1 out of 6 in the Crystal Structure of the N-Terminal Domain of Drosophila Toll Receptor with the Magic Triangle I3C


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of the N-Terminal Domain of Drosophila Toll Receptor with the Magic Triangle I3C within 5.0Å range: probe atom residue distance (Å) B Occ A:I1300 b:74.5 occ:1.00 I3 A:I3C1300 0.0 74.5 1.0 C6 A:I3C1300 2.0 76.8 1.0 C1 A:I3C1300 3.0 80.5 1.0 C5 A:I3C1300 3.0 75.8 1.0 C7 A:I3C1300 3.2 79.6 1.0 N13 A:I3C1300 3.2 75.2 1.0 O9 A:I3C1300 3.6 78.7 1.0 O8 A:I3C1300 3.7 79.3 1.0 CG2 A:THR129 3.7 46.4 1.0 CG1 A:ILE131 3.8 43.7 1.0 CB A:ARG156 3.9 40.5 1.0 CB A:ARG154 3.9 37.5 1.0 CD1 A:ILE131 4.1 49.1 1.0 C2 A:I3C1300 4.3 85.2 1.0 C4 A:I3C1300 4.3 76.2 1.0 N A:ARG156 4.4 40.8 1.0 NE A:ARG156 4.4 72.6 1.0 N A:PHE155 4.5 38.2 1.0 C A:ARG154 4.5 42.0 1.0 C A:PHE155 4.6 42.7 1.0 CD A:ARG156 4.6 60.3 1.0 CA A:ARG156 4.7 40.5 1.0 CD A:ARG154 4.8 54.3 1.0 CG A:ARG154 4.8 45.2 1.0 CA A:ARG154 4.8 39.0 1.0 C3 A:I3C1300 4.8 80.7 1.0 CG A:ARG156 4.9 50.6 1.0 CA A:PHE155 4.9 37.7 1.0 O A:ARG154 4.9 41.7 1.0

Iodine binding site 2 out of 6 in the Crystal Structure of the N-Terminal Domain of Drosophila Toll Receptor with the Magic Triangle I3C


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of the N-Terminal Domain of Drosophila Toll Receptor with the Magic Triangle I3C within 5.0Å range: probe atom residue distance (Å) B Occ A:I1300 b:72.8 occ:1.00 I2 A:I3C1300 0.0 72.8 1.0 C4 A:I3C1300 2.0 76.2 1.0 C3 A:I3C1300 3.0 80.7 1.0 C5 A:I3C1300 3.0 75.8 1.0 N13 A:I3C1300 3.2 75.2 1.0 C10 A:I3C1300 3.2 80.3 1.0 CG A:GLU203 3.6 60.1 1.0 O A:LEU179 3.6 42.0 1.0 OG A:SER201 3.6 59.2 1.0 O11 A:I3C1300 3.6 79.7 1.0 N A:LEU179 3.7 39.2 1.0 O12 A:I3C1300 3.7 80.3 1.0 C A:LEU179 3.8 42.5 1.0 CB A:HIS178 3.9 40.7 1.0 O A:SER201 4.0 47.9 1.0 CB A:SER201 4.0 49.3 1.0 CB A:GLU203 4.2 47.0 1.0 C A:HIS178 4.2 43.0 1.0 C A:SER201 4.2 48.4 1.0 CA A:HIS178 4.2 40.2 1.0 CD2 A:HIS178 4.3 46.7 1.0 N A:GLU203 4.3 45.5 1.0 N A:GLU180 4.3 39.5 1.0 CB A:GLU180 4.3 40.8 1.0 C2 A:I3C1300 4.3 85.2 1.0 C6 A:I3C1300 4.3 76.8 1.0 CA A:LEU179 4.3 38.6 1.0 CG A:HIS178 4.5 45.0 1.0 OE1 A:GLU180 4.5 77.8 1.0 N A:ILE202 4.6 44.6 1.0 CA A:GLU180 4.7 39.4 1.0 C A:ILE202 4.7 48.5 1.0 CA A:ILE202 4.8 44.0 1.0 CA A:SER201 4.8 45.6 1.0 CD A:GLU203 4.8 83.8 1.0 C1 A:I3C1300 4.8 80.5 1.0 CA A:GLU203 4.9 45.5 1.0

Iodine binding site 3 out of 6 in the Crystal Structure of the N-Terminal Domain of Drosophila Toll Receptor with the Magic Triangle I3C


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of the N-Terminal Domain of Drosophila Toll Receptor with the Magic Triangle I3C within 5.0Å range: probe atom residue distance (Å) B Occ A:I1300 b:92.7 occ:1.00 I1 A:I3C1300 0.0 92.7 1.0 C2 A:I3C1300 2.0 85.2 1.0 C3 A:I3C1300 3.0 80.7 1.0 C1 A:I3C1300 3.0 80.5 1.0 C10 A:I3C1300 3.1 80.3 1.0 C7 A:I3C1300 3.2 79.6 1.0 O12 A:I3C1300 3.5 80.3 1.0 O9 A:I3C1300 3.6 78.7 1.0 O8 A:I3C1300 3.6 79.3 1.0 NH1 A:ARG154 3.6 70.1 1.0 O11 A:I3C1300 3.7 79.7 1.0 C6 A:I3C1300 4.3 76.8 1.0 C4 A:I3C1300 4.3 76.2 1.0 CZ A:ARG154 4.8 81.8 1.0 C5 A:I3C1300 4.9 75.8 1.0

Iodine binding site 4 out of 6 in the Crystal Structure of the N-Terminal Domain of Drosophila Toll Receptor with the Magic Triangle I3C


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of the N-Terminal Domain of Drosophila Toll Receptor with the Magic Triangle I3C within 5.0Å range: probe atom residue distance (Å) B Occ B:I1300 b:0.6 occ:1.00 I3 B:I3C1300 0.0 0.6 1.0 C6 B:I3C1300 2.0 0.8 1.0 C1 B:I3C1300 3.0 0.3 1.0 C5 B:I3C1300 3.0 0.4 1.0 N13 B:I3C1300 3.2 0.5 1.0 C7 B:I3C1300 3.2 0.7 1.0 O8 B:I3C1300 3.6 0.6 1.0 CG2 B:THR129 3.7 59.2 1.0 O9 B:I3C1300 3.8 0.3 1.0 CB B:ARG156 3.8 48.4 1.0 CG1 B:ILE131 3.9 58.6 1.0 CB B:ARG154 4.1 49.8 1.0 CD B:ARG156 4.2 65.3 1.0 CD1 B:ILE131 4.3 65.9 1.0 C2 B:I3C1300 4.3 0.3 1.0 C4 B:I3C1300 4.3 0.8 1.0 CD B:ARG154 4.6 71.8 1.0 N B:ARG156 4.6 49.0 1.0 C B:PHE155 4.6 52.4 1.0 CG B:ARG156 4.6 56.4 1.0 N B:PHE155 4.7 48.7 1.0 C B:ARG154 4.7 52.8 1.0 O B:PHE155 4.7 52.2 1.0 NE B:ARG156 4.7 78.2 1.0 CG B:ARG154 4.8 59.8 1.0 CA B:ARG156 4.8 48.4 1.0 C3 B:I3C1300 4.8 0.1 1.0 CA B:ARG154 5.0 50.4 1.0

Iodine binding site 5 out of 6 in the Crystal Structure of the N-Terminal Domain of Drosophila Toll Receptor with the Magic Triangle I3C


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of the N-Terminal Domain of Drosophila Toll Receptor with the Magic Triangle I3C within 5.0Å range: probe atom residue distance (Å) B Occ B:I1300 b:0.9 occ:1.00 I2 B:I3C1300 0.0 0.9 1.0 C4 B:I3C1300 2.0 0.8 1.0 C3 B:I3C1300 2.9 0.1 1.0 C5 B:I3C1300 3.0 0.4 1.0 N13 B:I3C1300 3.2 0.5 1.0 C10 B:I3C1300 3.2 0.1 1.0 O B:LEU179 3.5 52.0 1.0 O11 B:I3C1300 3.7 0.2 1.0 OG B:SER201 3.7 66.5 1.0 O12 B:I3C1300 3.7 0.9 1.0 CG B:GLU203 3.7 61.7 1.0 C B:LEU179 3.8 51.9 1.0 O B:SER201 3.8 53.4 1.0 N B:LEU179 3.8 49.2 1.0 CB B:HIS178 3.9 52.0 1.0 CB B:SER201 3.9 56.3 1.0 CB B:GLU180 4.0 48.7 1.0 CB B:GLU203 4.1 49.7 1.0 OE1 B:GLU180 4.2 71.4 1.0 N B:GLU180 4.2 47.9 1.0 C B:HIS178 4.2 53.0 1.0 C B:SER201 4.2 54.6 1.0 CA B:HIS178 4.3 51.0 1.0 C2 B:I3C1300 4.3 0.3 1.0 C6 B:I3C1300 4.3 0.8 1.0 CD2 B:HIS178 4.4 59.1 1.0 CA B:GLU180 4.4 47.2 1.0 CA B:LEU179 4.4 48.2 1.0 N B:GLU203 4.5 48.8 1.0 CG B:HIS178 4.5 57.0 1.0 CG B:GLU180 4.7 57.3 1.0 CA B:SER201 4.7 52.4 1.0 C1 B:I3C1300 4.8 0.3 1.0 N B:ILE202 4.8 50.9 1.0 CD B:GLU203 4.9 83.2 1.0 CD B:GLU180 4.9 79.9 1.0 CA B:GLU203 4.9 48.1 1.0 O B:HIS178 4.9 52.0 1.0

Iodine binding site 6 out of 6 in the Crystal Structure of the N-Terminal Domain of Drosophila Toll Receptor with the Magic Triangle I3C


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Crystal Structure of the N-Terminal Domain of Drosophila Toll Receptor with the Magic Triangle I3C within 5.0Å range: probe atom residue distance (Å) B Occ B:I1300 b:0.4 occ:1.00 I1 B:I3C1300 0.0 0.4 1.0 C2 B:I3C1300 2.0 0.3 1.0 C3 B:I3C1300 3.0 0.1 1.0 C1 B:I3C1300 3.0 0.3 1.0 C10 B:I3C1300 3.1 0.1 1.0 C7 B:I3C1300 3.2 0.7 1.0 O9 B:I3C1300 3.5 0.3 1.0 O11 B:I3C1300 3.6 0.2 1.0 O12 B:I3C1300 3.6 0.9 1.0 O8 B:I3C1300 3.7 0.6 1.0 C4 B:I3C1300 4.3 0.8 1.0 C6 B:I3C1300 4.3 0.8 1.0 C5 B:I3C1300 4.8 0.4 1.0 NE B:ARG154 4.9 83.2 1.0

M.Gangloff, A.Moreno, N.J.Gay. Liesegang-Like Patterns of Toll Crystals Grown in Gel. J.Appl.Crystallogr. V. 46 337 2013.
ISSN: ISSN 0021-8898
PubMed: 23596340
DOI: 10.1107/S0021889812051606