Iodine in PDB 7kjj: Reconstructed Ancestor of Hiuases and Transthyretins

The structure of Reconstructed Ancestor of Hiuases and Transthyretins, PDB code: 7kjj was solved by R.A.P.Nagem, L.Bleicher, M.A.F.Costa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.89 / 1.55
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	92.43, 92.43, 87.78, 90, 90, 90
R / Rfree (%)	17.2 / 18.5

The binding sites of Iodine atom in the Reconstructed Ancestor of Hiuases and Transthyretins (pdb code 7kjj). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 8 binding sites of Iodine where determined in the Reconstructed Ancestor of Hiuases and Transthyretins, PDB code: 7kjj:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iodine binding site 1 out of 8 in the Reconstructed Ancestor of Hiuases and Transthyretins


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Reconstructed Ancestor of Hiuases and Transthyretins within 5.0Å range: probe atom residue distance (Å) B Occ A:I201 b:26.8 occ:0.44 I3 A:T44201 0.0 26.8 0.4 C3 A:T44201 2.1 26.3 0.4 C2 A:T44201 3.0 20.4 0.4 C4 A:T44201 3.1 22.3 0.4 O4 A:T44201 3.2 21.7 0.4 CG2 A:VAL124 3.8 23.2 1.0 C1' A:T44201 4.0 18.8 0.4 CB A:ALA111 4.1 17.1 1.0 CG2 A:THR109 4.1 21.0 1.0 C6' A:T44201 4.3 17.5 0.4 C1 A:T44201 4.4 25.4 0.4 C5 A:T44201 4.4 23.3 0.4 CB A:THR109 4.8 20.3 1.0 CB A:VAL124 4.9 20.7 1.0 C6 A:T44201 4.9 24.7 0.4 C2' A:T44201 4.9 18.9 0.4

Iodine binding site 2 out of 8 in the Reconstructed Ancestor of Hiuases and Transthyretins


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Reconstructed Ancestor of Hiuases and Transthyretins within 5.0Å range: probe atom residue distance (Å) B Occ A:I201 b:24.6 occ:0.44 I3' A:T44201 0.0 24.6 0.4 C3' A:T44201 2.1 17.9 0.4 C4' A:T44201 3.0 15.9 0.4 C2' A:T44201 3.1 18.9 0.4 O4' A:T44201 3.2 22.4 0.4 C5' A:T44201 4.4 19.0 0.4 C1' A:T44201 4.4 18.8 0.4 O A:HOH342 4.9 29.2 0.5 C6' A:T44201 4.9 17.5 0.4

Iodine binding site 3 out of 8 in the Reconstructed Ancestor of Hiuases and Transthyretins


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Reconstructed Ancestor of Hiuases and Transthyretins within 5.0Å range: probe atom residue distance (Å) B Occ A:I201 b:25.8 occ:0.44 I5 A:T44201 0.0 25.8 0.4 C5 A:T44201 2.1 23.3 0.4 C6 A:T44201 3.1 24.7 0.4 C4 A:T44201 3.1 22.3 0.4 O4 A:T44201 3.3 21.7 0.4 C1' A:T44201 3.6 18.8 0.4 C6' A:T44201 4.0 17.5 0.4 C2' A:T44201 4.2 18.9 0.4 C1 A:T44201 4.4 25.4 0.4 C3 A:T44201 4.4 26.3 0.4 CD1 A:LEU20 4.5 26.7 1.0 CE A:LYS18 4.6 21.5 1.0 O A:HOH378 4.6 38.3 1.0 C5' A:T44201 4.8 19.0 0.4 C2 A:T44201 4.9 20.4 0.4

Iodine binding site 4 out of 8 in the Reconstructed Ancestor of Hiuases and Transthyretins


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Reconstructed Ancestor of Hiuases and Transthyretins within 5.0Å range: probe atom residue distance (Å) B Occ A:I201 b:19.2 occ:0.44 I5' A:T44201 0.0 19.2 0.4 C5' A:T44201 2.1 19.0 0.4 C6' A:T44201 3.0 17.5 0.4 C4' A:T44201 3.0 15.9 0.4 O A:LEU112 3.1 16.5 1.0 O4' A:T44201 3.2 22.4 0.4 C A:LEU112 3.5 16.6 1.0 CG A:LEU20 3.5 25.4 1.0 CD1 A:LEU20 3.6 26.7 1.0 O A:LYS18 3.6 19.4 1.0 N A:LEU112 3.6 15.8 1.0 CB A:LEU20 3.7 18.2 1.0 N A:LEU20 3.9 16.9 1.0 N A:LEU113 3.9 14.9 1.0 CB A:ALA111 4.1 17.1 1.0 CA A:LEU112 4.2 15.8 1.0 CA A:LEU113 4.2 15.3 1.0 C A:ALA111 4.2 18.4 1.0 C1' A:T44201 4.3 18.8 0.4 CB A:LEU113 4.3 15.2 1.0 C3' A:T44201 4.3 17.9 0.4 C A:LYS18 4.3 18.2 1.0 CA A:LEU20 4.5 16.6 1.0 CA A:ALA111 4.5 17.2 1.0 CG A:LYS18 4.5 17.7 1.0 C A:VAL19 4.5 17.1 1.0 CA A:VAL19 4.6 16.0 1.0 N A:VAL19 4.8 16.0 1.0 C2' A:T44201 4.8 18.9 0.4 CD1 A:LEU113 4.9 19.2 1.0 CD2 A:LEU20 4.9 26.8 1.0 CB A:LYS18 5.0 17.1 1.0

Iodine binding site 5 out of 8 in the Reconstructed Ancestor of Hiuases and Transthyretins


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Reconstructed Ancestor of Hiuases and Transthyretins within 5.0Å range: probe atom residue distance (Å) B Occ B:I201 b:30.8 occ:0.38 I3 B:T44201 0.0 30.8 0.4 C3 B:T44201 2.1 31.3 0.4 C2 B:T44201 3.0 23.1 0.4 C4 B:T44201 3.1 26.7 0.4 O4 B:T44201 3.3 24.5 0.4 CG2 B:VAL124 3.7 26.7 1.0 C1' B:T44201 4.0 24.6 0.4 CB B:ALA111 4.1 18.7 1.0 CG2 B:THR109 4.2 26.8 1.0 C6' B:T44201 4.2 23.2 0.4 C1 B:T44201 4.4 30.0 0.4 C5 B:T44201 4.4 27.1 0.4 CB B:VAL124 4.7 26.7 1.0 CB B:THR109 4.8 22.4 1.0 C6 B:T44201 4.9 29.4 0.4 C2' B:T44201 4.9 26.0 0.4

Iodine binding site 6 out of 8 in the Reconstructed Ancestor of Hiuases and Transthyretins


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Reconstructed Ancestor of Hiuases and Transthyretins within 5.0Å range: probe atom residue distance (Å) B Occ B:I201 b:27.4 occ:0.38 I3' B:T44201 0.0 27.4 0.4 C3' B:T44201 2.1 19.5 0.4 C4' B:T44201 3.0 24.4 0.4 C2' B:T44201 3.1 26.0 0.4 O4' B:T44201 3.1 28.7 0.4 C5' B:T44201 4.3 21.8 0.4 C1' B:T44201 4.4 24.6 0.4 C6' B:T44201 4.9 23.2 0.4

Iodine binding site 7 out of 8 in the Reconstructed Ancestor of Hiuases and Transthyretins


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Reconstructed Ancestor of Hiuases and Transthyretins within 5.0Å range: probe atom residue distance (Å) B Occ B:I201 b:29.9 occ:0.38 I5 B:T44201 0.0 29.9 0.4 C5 B:T44201 2.1 27.1 0.4 C6 B:T44201 3.1 29.4 0.4 C4 B:T44201 3.1 26.7 0.4 O4 B:T44201 3.4 24.5 0.4 C1' B:T44201 3.6 24.6 0.4 C6' B:T44201 4.0 23.2 0.4 C2' B:T44201 4.2 26.0 0.4 C1 B:T44201 4.4 30.0 0.4 C3 B:T44201 4.4 31.3 0.4 CD1 B:LEU20 4.4 27.7 1.0 O B:HOH368 4.7 48.5 1.0 CE B:LYS18 4.7 28.1 1.0 C5' B:T44201 4.9 21.8 0.4 C2 B:T44201 4.9 23.1 0.4

Iodine binding site 8 out of 8 in the Reconstructed Ancestor of Hiuases and Transthyretins


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Reconstructed Ancestor of Hiuases and Transthyretins within 5.0Å range: probe atom residue distance (Å) B Occ B:I201 b:21.3 occ:0.38 I5' B:T44201 0.0 21.3 0.4 C5' B:T44201 2.1 21.8 0.4 C6' B:T44201 3.0 23.2 0.4 C4' B:T44201 3.0 24.4 0.4 O B:LEU112 3.1 18.0 1.0 O4' B:T44201 3.2 28.7 0.4 CG B:LEU20 3.4 23.6 1.0 O B:LYS18 3.4 20.6 1.0 C B:LEU112 3.5 16.9 1.0 N B:LEU112 3.5 15.7 1.0 CD1 B:LEU20 3.5 27.7 1.0 CB B:LEU20 3.7 19.5 1.0 N B:LEU20 3.9 18.8 1.0 N B:LEU113 4.0 15.8 1.0 CB B:ALA111 4.0 18.7 1.0 CA B:LEU112 4.2 16.1 1.0 C B:ALA111 4.2 19.4 1.0 CA B:LEU113 4.2 16.4 1.0 C1' B:T44201 4.3 24.6 0.4 C B:LYS18 4.3 20.9 1.0 C3' B:T44201 4.3 19.5 0.4 CA B:ALA111 4.4 18.7 1.0 CB B:LEU113 4.4 17.6 1.0 CA B:LEU20 4.5 18.7 1.0 CG B:LYS18 4.5 21.1 1.0 C B:VAL19 4.5 17.7 1.0 CA B:VAL19 4.5 18.1 1.0 CD2 B:LEU20 4.6 23.7 1.0 N B:VAL19 4.8 18.5 1.0 C2' B:T44201 4.8 26.0 0.4 CB B:LYS18 4.9 21.1 1.0

L.Carrijo De Oliveira, M.A.Figueiredo Costa, N.Goncalves Pedersolli, F.A.Heleno Batista, A.C.Migliorini Figueira, R.Salgado Ferreira, R.Alves Pinto Nagem, L.Alves Nahum, L.Bleicher. Reenacting the Birth of A Function: Functional Divergence of Hiuases and Transthyretins As Inferred By Evolutionary and Biophysical Studies. J.Mol.Evol. 2021.
ISSN: ISSN 0022-2844
PubMed: 33956179
DOI: 10.1007/S00239-021-10010-8