Iodine in PDB 3e3s: Structure of Thaumatin with the Magic Triangle I3C

The structure of Structure of Thaumatin with the Magic Triangle I3C, PDB code: 3e3s was solved by T.Beck, T.Gruene, G.M.Sheldrick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.70 / 1.73
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.707, 57.707, 149.582, 90.00, 90.00, 90.00
R / Rfree (%)	15.8 / 21

The structure of Structure of Thaumatin with the Magic Triangle I3C also contains other interesting chemical elements:

Potassium

(K)

4 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 15;

Binding sites:

The binding sites of Iodine atom in the Structure of Thaumatin with the Magic Triangle I3C (pdb code 3e3s). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 15 binding sites of Iodine where determined in the Structure of Thaumatin with the Magic Triangle I3C, PDB code: 3e3s:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 15 in the Structure of Thaumatin 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 Structure of Thaumatin with the Magic Triangle I3C within 5.0Å range: probe atom residue distance (Å) B Occ A:I1001 b:16.8 occ:0.49 I3 A:I3C1001 0.0 16.8 0.5 C6 A:I3C1001 2.1 16.2 0.5 C1 A:I3C1001 3.0 16.8 0.5 C5 A:I3C1001 3.0 16.6 0.5 C7 A:I3C1001 3.2 19.3 0.5 O A:HOH1158 3.3 24.0 1.0 N13 A:I3C1001 3.3 13.8 0.5 O8 A:I3C1001 3.6 21.1 0.5 O9 A:I3C1001 3.6 14.8 0.5 NH2 A:ARG82 4.0 18.3 1.0 C2 A:I3C1001 4.3 20.4 0.5 C4 A:I3C1001 4.3 15.0 0.5 NE A:ARG82 4.5 25.1 1.0 CZ A:ARG82 4.7 24.2 1.0 C3 A:I3C1001 4.8 20.6 0.5

Iodine binding site 2 out of 15 in the Structure of Thaumatin 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 Structure of Thaumatin with the Magic Triangle I3C within 5.0Å range: probe atom residue distance (Å) B Occ A:I1001 b:19.0 occ:0.49 I2 A:I3C1001 0.0 19.0 0.5 C4 A:I3C1001 2.1 15.0 0.5 C5 A:I3C1001 3.0 16.6 0.5 C3 A:I3C1001 3.0 20.6 0.5 N13 A:I3C1001 3.1 13.8 0.5 C10 A:I3C1001 3.3 23.9 0.5 O A:HOH1188 3.4 31.5 1.0 O12 A:I3C1001 3.6 18.2 0.5 O11 A:I3C1001 3.8 34.3 0.5 O A:HOH1140 4.0 26.9 1.0 NE A:ARG82 4.1 25.1 1.0 CD A:ARG82 4.3 15.8 1.0 C6 A:I3C1001 4.3 16.2 0.5 C2 A:I3C1001 4.4 20.4 0.5 O A:HOH1101 4.8 30.4 1.0 C1 A:I3C1001 4.9 16.8 0.5

Iodine binding site 3 out of 15 in the Structure of Thaumatin 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 Structure of Thaumatin with the Magic Triangle I3C within 5.0Å range: probe atom residue distance (Å) B Occ A:I1001 b:17.2 occ:0.49 I1 A:I3C1001 0.0 17.2 0.5 C2 A:I3C1001 2.1 20.4 0.5 C3 A:I3C1001 3.0 20.6 0.5 C1 A:I3C1001 3.1 16.8 0.5 C10 A:I3C1001 3.2 23.9 0.5 C7 A:I3C1001 3.3 19.3 0.5 O11 A:I3C1001 3.4 34.3 0.5 I2 A:I3C1005 3.5 28.2 0.3 O8 A:I3C1001 3.7 21.1 0.5 O12 A:I3C1001 3.8 18.2 0.5 O9 A:I3C1001 3.8 14.8 0.5 CD A:PRO83 4.2 14.1 1.0 CA A:ARG82 4.2 12.9 1.0 C4 A:I3C1001 4.3 15.0 0.5 C6 A:I3C1001 4.4 16.2 0.5 CG A:ARG82 4.5 15.4 1.0 CB A:ARG82 4.6 11.7 1.0 N A:ARG82 4.8 10.6 1.0 O A:GLY81 4.8 9.6 1.0 C5 A:I3C1001 5.0 16.6 0.5

Iodine binding site 4 out of 15 in the Structure of Thaumatin 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 Structure of Thaumatin with the Magic Triangle I3C within 5.0Å range: probe atom residue distance (Å) B Occ A:I1002 b:31.5 occ:0.44 I3 A:I3C1002 0.0 31.5 0.4 C6 A:I3C1002 2.1 25.3 0.4 C5 A:I3C1002 3.0 27.2 0.4 C1 A:I3C1002 3.0 26.4 0.4 C7 A:I3C1002 3.2 24.8 0.4 N13 A:I3C1002 3.2 32.6 0.4 O8 A:I3C1002 3.3 23.4 0.4 O9 A:I3C1002 3.8 16.6 0.4 I3 A:I3C1004 4.2 17.2 0.2 C2 A:I3C1002 4.3 29.4 0.4 C4 A:I3C1002 4.3 26.2 0.4 C3 A:I3C1002 4.9 25.6 0.4 CB A:LYS163 5.0 45.6 1.0

Iodine binding site 5 out of 15 in the Structure of Thaumatin 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 Structure of Thaumatin with the Magic Triangle I3C within 5.0Å range: probe atom residue distance (Å) B Occ A:I1002 b:28.6 occ:0.44 I2 A:I3C1002 0.0 28.6 0.4 C4 A:I3C1002 2.1 26.2 0.4 C3 A:I3C1002 3.0 25.6 0.4 C5 A:I3C1002 3.0 27.2 0.4 N13 A:I3C1002 3.2 32.6 0.4 C10 A:I3C1002 3.2 24.0 0.4 O11 A:I3C1002 3.6 22.8 0.4 O A:GLY162 3.7 30.2 1.0 O A:HOH1212 3.7 30.4 1.0 O12 A:I3C1002 3.7 22.2 0.4 C6 A:I3C1002 4.3 25.3 0.4 C2 A:I3C1002 4.4 29.4 0.4 CD1 A:LEU185 4.4 34.6 1.0 C A:GLY162 4.8 26.7 1.0 C1 A:I3C1002 4.9 26.4 0.4

Iodine binding site 6 out of 15 in the Structure of Thaumatin 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 Structure of Thaumatin with the Magic Triangle I3C within 5.0Å range: probe atom residue distance (Å) B Occ A:I1002 b:37.6 occ:0.44 I1 A:I3C1002 0.0 37.6 0.4 C2 A:I3C1002 2.1 29.4 0.4 C3 A:I3C1002 3.0 25.6 0.4 C1 A:I3C1002 3.0 26.4 0.4 C10 A:I3C1002 3.3 24.0 0.4 C7 A:I3C1002 3.3 24.8 0.4 O9 A:I3C1002 3.6 16.6 0.4 O12 A:I3C1002 3.6 22.2 0.4 O11 A:I3C1002 3.7 22.8 0.4 O8 A:I3C1002 3.9 23.4 0.4 C4 A:I3C1002 4.3 26.2 0.4 C6 A:I3C1002 4.4 25.3 0.4 C5 A:I3C1002 4.9 27.2 0.4

Iodine binding site 7 out of 15 in the Structure of Thaumatin 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 7 of Structure of Thaumatin with the Magic Triangle I3C within 5.0Å range: probe atom residue distance (Å) B Occ A:I1003 b:27.3 occ:0.26 I3 A:I3C1003 0.0 27.3 0.3 C6 A:I3C1003 2.1 24.2 0.3 C1 A:I3C1003 3.0 24.1 0.3 C5 A:I3C1003 3.0 19.9 0.3 N13 A:I3C1003 3.2 6.6 0.3 C7 A:I3C1003 3.2 24.4 0.3 O8 A:I3C1003 3.5 21.8 0.3 O9 A:I3C1003 3.8 26.5 0.3 C2 A:I3C1003 4.3 25.3 0.3 C4 A:I3C1003 4.4 21.1 0.3 C3 A:I3C1003 4.9 23.1 0.3

Iodine binding site 8 out of 15 in the Structure of Thaumatin 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 8 of Structure of Thaumatin with the Magic Triangle I3C within 5.0Å range: probe atom residue distance (Å) B Occ A:I1003 b:15.8 occ:0.26 I2 A:I3C1003 0.0 15.8 0.3 C4 A:I3C1003 2.1 21.1 0.3 C3 A:I3C1003 3.0 23.1 0.3 C5 A:I3C1003 3.1 19.9 0.3 C10 A:I3C1003 3.1 21.1 0.3 N13 A:I3C1003 3.3 6.6 0.3 O12 A:I3C1003 3.5 23.8 0.3 O A:GLY20 3.5 19.1 1.0 O A:LYS78 3.6 28.3 1.0 O11 A:I3C1003 3.7 14.9 0.3 CB A:ARG79 3.7 23.7 1.0 C A:ASP21 3.7 18.6 1.0 CA A:ASP21 3.8 17.9 1.0 C A:LYS78 3.9 18.6 1.0 O A:ASP21 3.9 22.1 1.0 CA A:ARG79 4.0 16.0 1.0 N A:ARG79 4.1 17.9 1.0 N A:ALA22 4.2 14.6 1.0 C2 A:I3C1003 4.3 25.3 0.3 C A:GLY20 4.3 17.6 1.0 C6 A:I3C1003 4.4 24.2 0.3 CB A:LYS78 4.4 22.2 1.0 N A:ASP21 4.5 15.3 1.0 CA A:LYS78 4.8 17.2 1.0 C1 A:I3C1003 4.9 24.1 0.3 CB A:ASP21 5.0 19.2 1.0

Iodine binding site 9 out of 15 in the Structure of Thaumatin 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 9 of Structure of Thaumatin with the Magic Triangle I3C within 5.0Å range: probe atom residue distance (Å) B Occ A:I1003 b:25.7 occ:0.26 I1 A:I3C1003 0.0 25.7 0.3 C2 A:I3C1003 2.1 25.3 0.3 C1 A:I3C1003 3.0 24.1 0.3 C3 A:I3C1003 3.1 23.1 0.3 C7 A:I3C1003 3.1 24.4 0.3 C10 A:I3C1003 3.3 21.1 0.3 O9 A:I3C1003 3.5 26.5 0.3 O11 A:I3C1003 3.6 14.9 0.3 O8 A:I3C1003 3.6 21.8 0.3 O12 A:I3C1003 3.9 23.8 0.3 O A:HOH1250 4.1 27.0 1.0 O A:HOH1210 4.2 36.3 1.0 O A:HOH1177 4.3 23.3 1.0 C6 A:I3C1003 4.3 24.2 0.3 C4 A:I3C1003 4.4 21.1 0.3 C5 A:I3C1003 4.9 19.9 0.3

Iodine binding site 10 out of 15 in the Structure of Thaumatin 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 10 of Structure of Thaumatin with the Magic Triangle I3C within 5.0Å range: probe atom residue distance (Å) B Occ A:I1004 b:17.2 occ:0.19 I3 A:I3C1004 0.0 17.2 0.2 C6 A:I3C1004 2.1 16.6 0.2 C5 A:I3C1004 3.0 15.8 0.2 C1 A:I3C1004 3.1 19.2 0.2 N13 A:I3C1004 3.2 2.6 0.2 C7 A:I3C1004 3.2 19.2 0.2 O9 A:I3C1004 3.4 10.6 0.2 O A:HOH1107 3.7 27.2 1.0 O8 A:I3C1004 4.0 21.3 0.2 N13 A:I3C1002 4.0 32.6 0.4 O A:CYS164 4.0 15.4 1.0 I3 A:I3C1002 4.2 31.5 0.4 C2 A:I3C1004 4.4 19.3 0.2 C4 A:I3C1004 4.4 15.8 0.2 CA A:GLY165 4.5 10.7 1.0 C A:CYS164 4.7 12.7 1.0 C3 A:I3C1004 4.9 16.6 0.2 N A:GLY165 4.9 9.6 1.0

T.Beck, A.Krasauskas, T.Gruene, G.M.Sheldrick. A Magic Triangle For Experimental Phasing of Macromolecules Acta Crystallogr.,Sect.D V. 64 1179 2008.
ISSN: ISSN 0907-4449
PubMed: 19020357
DOI: 10.1107/S0907444908030266