Chlorine in PDB 5en3: Crystal Structure of Human Transthyretin in Complex with Luteolin-Cl at 1.25 A Resolution

The structure of Crystal Structure of Human Transthyretin in Complex with Luteolin-Cl at 1.25 A Resolution, PDB code: 5en3 was solved by A.Begum, L.Nilsson, A.Olofsson, A.E.Sauer-Eriksson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.46 / 1.25
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.040, 85.625, 64.230, 90.00, 90.00, 90.00
R / Rfree (%)	13.4 / 15.8

The structure of Crystal Structure of Human Transthyretin in Complex with Luteolin-Cl at 1.25 A Resolution also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Human Transthyretin in Complex with Luteolin-Cl at 1.25 A Resolution (pdb code 5en3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Transthyretin in Complex with Luteolin-Cl at 1.25 A Resolution, PDB code: 5en3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Transthyretin in Complex with Luteolin-Cl at 1.25 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Transthyretin in Complex with Luteolin-Cl at 1.25 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:39.9 occ:0.50 CL1 A:7LU201 0.0 39.9 0.5 C16 A:7LU201 1.7 45.6 0.5 HG1 A:THR119 1.9 21.4 0.5 HG A:SER117 1.9 22.2 0.4 HG A:SER117 2.0 17.9 0.2 OG1 A:THR119 2.7 17.9 0.5 C15 A:7LU201 2.7 48.7 0.5 C18 A:7LU201 2.7 47.5 0.5 OG A:SER117 2.7 18.5 0.4 OG A:SER117 2.8 15.0 0.2 HA A:THR118 2.8 18.2 1.0 H151 A:7LU201 2.8 58.5 0.5 H181 A:7LU201 2.8 57.0 0.5 HB3 A:SER117 3.0 19.7 0.4 O A:SER117 3.1 14.1 0.4 O A:SER117 3.1 14.5 0.2 C A:SER117 3.1 14.3 0.4 C A:SER117 3.1 14.3 0.2 N A:THR118 3.2 14.9 1.0 H A:THR119 3.2 17.7 0.5 CA A:THR118 3.2 15.2 1.0 C A:THR118 3.2 14.8 1.0 N A:THR119 3.3 14.7 0.5 HB A:THR119 3.3 16.9 0.5 HB2 A:SER117 3.3 19.7 0.4 C A:SER117 3.3 15.0 0.4 HB2 A:SER117 3.4 21.1 0.4 HB3 A:SER117 3.4 17.5 0.2 HB A:THR119 3.4 19.9 0.5 HG22 A:THR119 3.4 17.4 0.5 N A:THR119 3.4 13.9 0.5 CB A:SER117 3.5 16.4 0.4 CB A:SER117 3.5 17.6 0.4 H A:THR118 3.5 17.9 0.4 CB A:SER117 3.5 14.6 0.2 CB A:THR119 3.5 16.6 0.5 O A:SER117 3.6 15.3 0.4 H A:THR119 3.6 16.6 0.5 H A:THR118 3.7 17.9 0.2 H A:THR118 3.7 17.9 0.4 HG B:SER115 3.7 16.3 0.6 O A:THR118 3.9 17.1 1.0 HA A:ALA109 3.9 15.9 1.0 H A:LEU110 3.9 15.2 1.0 CB A:THR119 3.9 14.1 0.5 CA A:SER117 3.9 14.6 0.4 CA A:SER117 3.9 14.1 0.2 O A:ALA108 4.0 15.5 1.0 C14 A:7LU201 4.0 51.5 0.5 C19 A:7LU201 4.0 49.8 0.5 HB3 A:LEU110 4.0 18.2 1.0 CG2 A:THR119 4.1 14.5 0.5 CA A:SER117 4.1 15.3 0.4 CA A:THR119 4.1 13.9 0.5 CA A:THR119 4.2 14.1 0.5 HB2 A:LEU110 4.2 18.2 1.0 OG B:SER115 4.3 13.6 0.6 HG21 A:THR119 4.4 17.4 0.5 HB3 A:SER117 4.4 21.1 0.4 N A:LEU110 4.4 12.7 1.0 HB3 A:ALA108 4.4 21.3 1.0 O A:HOH312 4.4 53.9 0.5 HB2 A:SER117 4.4 17.5 0.2 HA A:SER117 4.5 16.9 0.2 HA A:SER117 4.5 17.5 0.4 C21 A:7LU201 4.5 51.7 0.5 HB2 B:SER115 4.5 21.1 0.4 HA A:THR119 4.5 16.7 0.5 CB A:LEU110 4.5 15.1 1.0 C A:ALA108 4.5 13.8 1.0 CA A:ALA109 4.6 13.3 1.0 HA A:THR119 4.7 16.9 0.5 HA A:SER117 4.7 18.4 0.4 CB A:THR118 4.7 16.4 1.0 H A:SER117 4.8 17.0 0.4 CG2 A:THR119 4.8 17.2 0.5 OG A:SER117 4.8 18.4 0.4 C A:ALA109 4.9 13.7 1.0 H A:SER117 4.9 16.7 0.4 HB1 A:ALA108 4.9 21.3 1.0 H A:SER117 4.9 16.5 0.2 HG21 A:THR119 4.9 20.7 0.5 N A:ALA109 4.9 13.2 1.0 H201 A:7LU201 4.9 59.9 0.5 HG23 A:THR119 4.9 17.4 0.5

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Transthyretin in Complex with Luteolin-Cl at 1.25 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Transthyretin in Complex with Luteolin-Cl at 1.25 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:28.2 occ:0.50 CL1 B:7LU201 0.0 28.2 0.5 C16 B:7LU201 1.7 30.5 0.5 HG1 B:THR119 1.9 22.2 0.4 HG B:SER117 2.1 18.3 0.2 OG1 B:THR119 2.6 18.5 0.4 OG B:SER117 2.7 18.2 0.4 C15 B:7LU201 2.7 32.1 0.5 C18 B:7LU201 2.7 29.8 0.5 H151 B:7LU201 2.8 38.5 0.5 H181 B:7LU201 2.8 35.7 0.5 OG B:SER117 2.8 15.3 0.2 HA B:THR118 2.9 18.5 1.0 HB3 B:SER117 2.9 20.4 0.4 O B:SER117 3.1 14.5 0.4 C B:SER117 3.1 14.4 0.4 C B:SER117 3.1 14.4 0.2 O B:SER117 3.2 14.7 0.2 HG B:SER117 3.2 21.9 0.4 N B:THR118 3.2 15.0 1.0 HB3 B:SER117 3.2 17.9 0.2 H B:THR119 3.3 17.4 0.6 HB B:THR119 3.3 17.9 0.6 C B:THR118 3.3 15.3 1.0 CA B:THR118 3.3 15.4 1.0 N B:THR119 3.3 14.5 0.6 HB2 B:SER117 3.3 20.4 0.4 HB2 B:SER117 3.3 20.8 0.4 C B:SER117 3.3 15.4 0.4 HG22 B:THR119 3.4 18.6 0.6 HB B:THR119 3.5 20.8 0.4 CB B:SER117 3.5 14.9 0.2 N B:THR119 3.5 14.2 0.4 CB B:SER117 3.5 17.0 0.4 CB B:SER117 3.5 17.3 0.4 CB B:THR119 3.6 17.3 0.4 H B:THR118 3.6 18.1 0.4 O B:SER117 3.6 15.5 0.4 H B:THR119 3.7 17.0 0.4 H B:THR118 3.7 18.1 0.2 H B:THR118 3.7 18.1 0.4 O B:THR118 3.9 16.7 1.0 H B:LEU110 3.9 15.8 1.0 HA B:ALA109 3.9 17.8 1.0 CA B:SER117 3.9 14.2 0.2 CA B:SER117 3.9 14.7 0.4 CB B:THR119 3.9 14.9 0.6 C14 B:7LU201 4.0 33.7 0.5 C19 B:7LU201 4.0 31.6 0.5 HB3 B:LEU110 4.0 16.8 1.0 CG2 B:THR119 4.0 15.5 0.6 CA B:SER117 4.0 15.8 0.4 O B:ALA108 4.1 15.7 1.0 CA B:THR119 4.1 15.0 0.4 HB2 B:LEU110 4.2 16.8 1.0 CA B:THR119 4.2 14.6 0.6 OG A:SER115 4.2 21.2 1.0 HG21 B:THR119 4.3 18.6 0.6 HB3 B:SER117 4.3 20.8 0.4 HB2 B:SER117 4.4 17.9 0.2 N B:LEU110 4.4 13.2 1.0 HA B:SER117 4.4 17.0 0.2 HA B:SER117 4.5 17.6 0.4 HG A:SER115 4.5 25.4 1.0 O B:HOH314 4.5 30.7 0.5 C21 B:7LU201 4.5 33.6 0.5 CB B:LEU110 4.5 14.0 1.0 HA B:THR119 4.6 18.0 0.4 HB3 B:ALA108 4.6 21.1 1.0 C B:ALA108 4.7 15.0 1.0 CA B:ALA109 4.7 14.8 1.0 HA B:SER117 4.7 19.0 0.4 HA B:THR119 4.7 17.5 0.6 CB B:THR118 4.8 16.8 1.0 OG B:SER117 4.8 18.1 0.4 CG2 B:THR119 4.8 18.1 0.4 H B:SER117 4.8 17.3 0.4 HG21 B:THR119 4.8 21.7 0.4 H B:SER117 4.9 16.5 0.4 H B:SER117 4.9 16.3 0.2 HG23 B:THR119 4.9 18.6 0.6 C B:ALA109 4.9 13.7 1.0 HG B:SER117 4.9 21.7 0.4 H201 B:7LU201 4.9 36.8 0.5 N B:ALA109 5.0 14.1 1.0 N B:SER117 5.0 13.8 0.4 N B:SER117 5.0 13.6 0.2 N B:SER117 5.0 14.4 0.4

L.Nilsson, A.Larsson, A.Begum, I.Iakovleva, M.Carlsson, K.Brannstrom, A.E.Sauer-Eriksson, A.Olofsson. Modifications of the 7-Hydroxyl Group of the Transthyretin Ligand Luteolin Provide Mechanistic Insights Into Its Binding Properties and High Plasma Specificity. Plos One V. 11 53112 2016.
ISSN: ESSN 1932-6203
PubMed: 27050398
DOI: 10.1371/JOURNAL.PONE.0153112