Iodine in PDB 8wgu: Crystal Structure of V30M-Ttr in Complex with Compound 20

The structure of Crystal Structure of V30M-Ttr in Complex with Compound 20, PDB code: 8wgu was solved by T.Yokoyama, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.59 / 1.51
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.234, 85.53, 63.74, 90, 90, 90
R / Rfree (%)	18.9 / 21.3

The structure of Crystal Structure of V30M-Ttr in Complex with Compound 20 also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Iodine atom in the Crystal Structure of V30M-Ttr in Complex with Compound 20 (pdb code 8wgu). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Crystal Structure of V30M-Ttr in Complex with Compound 20, PDB code: 8wgu:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the Crystal Structure of V30M-Ttr in Complex with Compound 20


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 V30M-Ttr in Complex with Compound 20 within 5.0Å range: probe atom residue distance (Å) B Occ A:I201 b:35.7 occ:0.50 IAN A:WH0201 0.0 35.7 0.5 CAJ A:WH0201 2.1 26.9 0.5 CAL A:WH0201 3.1 28.4 0.5 CAH A:WH0201 3.1 29.6 0.5 OAO A:WH0201 3.2 32.3 0.5 CG2 A:THR106 4.0 23.9 1.0 CD A:LYS15 4.4 28.8 1.0 CE A:MET13 4.4 29.3 1.0 CAK A:WH0201 4.4 27.8 0.5 CAG A:WH0201 4.5 27.2 0.5 CB A:THR106 4.8 22.0 1.0 OG1 A:THR106 4.9 24.9 1.0 CAI A:WH0201 5.0 28.2 0.5

Iodine binding site 2 out of 4 in the Crystal Structure of V30M-Ttr in Complex with Compound 20


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 V30M-Ttr in Complex with Compound 20 within 5.0Å range: probe atom residue distance (Å) B Occ A:I201 b:29.6 occ:0.50 IAP A:WH0201 0.0 29.6 0.5 CAK A:WH0201 2.1 27.8 0.5 CAL A:WH0201 3.1 28.4 0.5 CAI A:WH0201 3.1 28.2 0.5 OAO A:WH0201 3.2 32.3 0.5 CD1 A:LEU17 4.1 27.4 1.0 CE A:LYS15 4.3 31.3 1.0 NZ A:LYS15 4.4 38.0 1.0 CAJ A:WH0201 4.4 26.9 0.5 CAG A:WH0201 4.4 27.2 0.5 CAH A:WH0201 4.9 29.6 0.5

Iodine binding site 3 out of 4 in the Crystal Structure of V30M-Ttr in Complex with Compound 20


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 V30M-Ttr in Complex with Compound 20 within 5.0Å range: probe atom residue distance (Å) B Occ B:I201 b:35.7 occ:0.50 IAN B:WH0201 0.0 35.7 0.5 CAJ B:WH0201 2.2 29.1 0.5 CAL B:WH0201 3.1 25.4 0.5 CAH B:WH0201 3.2 22.2 0.5 OAO B:WH0201 3.2 31.0 0.5 CG2 B:THR106 4.0 26.0 1.0 CAK B:WH0201 4.5 26.7 0.5 CAG B:WH0201 4.5 28.0 0.5 CB B:THR106 4.6 25.5 1.0 CE B:MET13 4.7 29.9 1.0 OG1 B:THR106 4.7 27.2 1.0 CG2 B:VAL121 4.7 27.5 1.0 CD B:LYS15 4.7 27.7 1.0

Iodine binding site 4 out of 4 in the Crystal Structure of V30M-Ttr in Complex with Compound 20


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 V30M-Ttr in Complex with Compound 20 within 5.0Å range: probe atom residue distance (Å) B Occ B:I201 b:33.5 occ:0.50 IAP B:WH0201 0.0 33.5 0.5 CAK B:WH0201 2.2 26.7 0.5 CAI B:WH0201 3.1 25.1 0.5 CAL B:WH0201 3.1 25.4 0.5 OAO B:WH0201 3.3 31.0 0.5 CD1 B:LEU17 4.2 27.5 1.0 NZ B:LYS15 4.3 36.7 1.0 CE B:LYS15 4.3 32.7 1.0 CAG B:WH0201 4.4 28.0 0.5 CAJ B:WH0201 4.5 29.1 0.5 CAH B:WH0201 5.0 22.2 0.5 CD B:LYS15 5.0 27.7 1.0

M.Mizuguchi, Y.Nakagawa, T.Yokoyama, T.Okada, K.Fujii, K.Takahashi, N.N.T.Luan, Y.Nabeshima, K.Kanamitsu, S.Nakagawa, S.Yamakawa, M.Ueda, Y.Ando, N.Toyooka. Development of Benziodarone Analogues with Enhanced Potency For Selective Binding to Transthyretin in Human Plasma. J.Med.Chem. 2024.
ISSN: ISSN 0022-2623
PubMed: 38670538
DOI: 10.1021/ACS.JMEDCHEM.3C02286