Iodine in PDB 5tzl: Structure of Transthyretin in Complex with the Kinetic Stabilizer 201

The structure of Structure of Transthyretin in Complex with the Kinetic Stabilizer 201, PDB code: 5tzl was solved by S.Connelly, D.E.Mortenson, S.Choi, I.A.Wilson, E.T.Powers, J.W.Kelly, S.M.Johnson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.10 / 1.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.265, 85.467, 64.285, 90.00, 90.00, 90.00
R / Rfree (%)	13.3 / 16.7

The structure of Structure of Transthyretin in Complex with the Kinetic Stabilizer 201 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Iodine atom in the Structure of Transthyretin in Complex with the Kinetic Stabilizer 201 (pdb code 5tzl). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Structure of Transthyretin in Complex with the Kinetic Stabilizer 201, PDB code: 5tzl:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the Structure of Transthyretin in Complex with the Kinetic Stabilizer 201


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Structure of Transthyretin in Complex with the Kinetic Stabilizer 201 within 5.0Å range: probe atom residue distance (Å) B Occ A:I201 b:29.2 occ:0.50 IAC A:IIH201 0.0 29.2 0.5 CAN A:IIH201 2.1 19.7 0.5 CAM A:IIH201 3.0 14.5 0.5 CAH A:IIH201 3.0 14.4 0.5 OAA A:IIH201 3.1 21.9 0.5 NZ A:LYS15 3.6 24.9 1.0 CE A:LYS15 4.1 20.0 1.0 CAO A:IIH201 4.3 12.4 0.5 CAP A:IIH201 4.4 13.3 0.5 CD1 A:LEU17 4.7 14.2 1.0 CAI A:IIH201 4.9 13.0 0.5

Iodine binding site 2 out of 4 in the Structure of Transthyretin in Complex with the Kinetic Stabilizer 201


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Structure of Transthyretin in Complex with the Kinetic Stabilizer 201 within 5.0Å range: probe atom residue distance (Å) B Occ A:I201 b:16.8 occ:0.50 IAD A:IIH201 0.0 16.8 0.5 CAO A:IIH201 2.1 12.4 0.5 CAI A:IIH201 3.0 13.0 0.5 CAM A:IIH201 3.0 14.5 0.5 OAA A:IIH201 3.3 21.9 0.5 CG2 A:THR106 3.8 17.0 1.0 O A:HOH368 3.9 45.4 1.0 CAP A:IIH201 4.2 13.3 0.5 CD A:LYS15 4.2 17.7 1.0 CAN A:IIH201 4.3 19.7 0.5 CB A:ALA108 4.4 11.1 1.0 CG2 A:VAL121 4.7 17.8 1.0 CB A:LYS15 4.7 11.6 1.0 O A:HOH403 4.8 40.9 1.0 CAH A:IIH201 4.8 14.4 0.5 CB A:THR106 4.8 12.1 1.0

Iodine binding site 3 out of 4 in the Structure of Transthyretin in Complex with the Kinetic Stabilizer 201


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Structure of Transthyretin in Complex with the Kinetic Stabilizer 201 within 5.0Å range: probe atom residue distance (Å) B Occ B:I201 b:26.2 occ:0.50 IAC B:IIH201 0.0 26.2 0.5 CAN B:IIH201 2.1 21.0 0.5 CAH B:IIH201 3.0 18.2 0.5 CAM B:IIH201 3.1 17.2 0.5 OAA B:IIH201 3.2 22.8 0.5 CG2 B:THR106 3.8 21.9 1.0 CD B:LYS15 4.3 21.6 1.0 CAP B:IIH201 4.3 17.4 0.5 CAO B:IIH201 4.3 16.3 0.5 CG2 B:VAL121 4.5 22.5 1.0 CB B:THR106 4.7 17.7 1.0 CB B:ALA108 4.8 14.4 1.0 CAI B:IIH201 4.9 17.6 0.5 CB B:LYS15 4.9 15.5 1.0

Iodine binding site 4 out of 4 in the Structure of Transthyretin in Complex with the Kinetic Stabilizer 201


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Structure of Transthyretin in Complex with the Kinetic Stabilizer 201 within 5.0Å range: probe atom residue distance (Å) B Occ B:I201 b:23.4 occ:0.50 IAD B:IIH201 0.0 23.4 0.5 CAO B:IIH201 2.1 16.3 0.5 CAM B:IIH201 3.0 17.2 0.5 CAI B:IIH201 3.0 17.6 0.5 OAA B:IIH201 3.3 22.8 0.5 NZ B:LYS15 3.9 27.0 1.0 CAP B:IIH201 4.3 17.4 0.5 CAN B:IIH201 4.3 21.0 0.5 CE B:LYS15 4.5 27.1 1.0 CD1 B:LEU17 4.5 17.8 1.0 CAH B:IIH201 4.9 18.2 0.5

S.Connelly, D.E.Mortenson, S.Choi, I.A.Wilson, E.T.Powers, J.W.Kelly, S.M.Johnson. Semi-Quantitative Models For Identifying Potent and Selective Transthyretin Amyloidogenesis Inhibitors. Bioorg. Med. Chem. Lett. V. 27 3441 2017.
ISSN: ESSN 1464-3405
PubMed: 28625364
DOI: 10.1016/J.BMCL.2017.05.080