Chlorine in PDB 5e4o: Human Transthyretin (Ttr) Complexed with (Z)-((3,4-Dichloro-Phenyl)- Methyleneaminooxy)-Acetic Acid

The structure of Human Transthyretin (Ttr) Complexed with (Z)-((3,4-Dichloro-Phenyl)- Methyleneaminooxy)-Acetic Acid, PDB code: 5e4o was solved by L.Ciccone, M.Savko, S.Nencetti, A.Rossello, E.Orlandini, E.A.Stura, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.70 / 1.50
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.470, 84.930, 63.890, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 20.7

The binding sites of Chlorine atom in the Human Transthyretin (Ttr) Complexed with (Z)-((3,4-Dichloro-Phenyl)- Methyleneaminooxy)-Acetic Acid (pdb code 5e4o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human Transthyretin (Ttr) Complexed with (Z)-((3,4-Dichloro-Phenyl)- Methyleneaminooxy)-Acetic Acid, PDB code: 5e4o:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Human Transthyretin (Ttr) Complexed with (Z)-((3,4-Dichloro-Phenyl)- Methyleneaminooxy)-Acetic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Transthyretin (Ttr) Complexed with (Z)-((3,4-Dichloro-Phenyl)- Methyleneaminooxy)-Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:27.3 occ:0.39 CL1 A:L57201 0.0 27.3 0.4 C06 A:L57201 1.8 26.6 0.4 C01 A:L57201 2.7 25.5 0.4 C05 A:L57201 2.8 25.8 0.4 CD2 A:LEU110 3.4 22.0 1.0 CL2 A:L57201 3.4 24.2 0.4 O A:HOH301 3.6 59.0 1.0 CB A:SER117 3.8 23.1 1.0 C02 A:L57201 4.0 27.6 0.4 C04 A:L57201 4.1 27.6 0.4 CB A:LEU110 4.1 16.2 1.0 OG A:SER117 4.1 31.2 1.0 CG A:LEU110 4.4 19.2 1.0 C03 A:L57201 4.5 27.9 0.4

Chlorine binding site 2 out of 4 in the Human Transthyretin (Ttr) Complexed with (Z)-((3,4-Dichloro-Phenyl)- Methyleneaminooxy)-Acetic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Transthyretin (Ttr) Complexed with (Z)-((3,4-Dichloro-Phenyl)- Methyleneaminooxy)-Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:24.2 occ:0.39 CL2 A:L57201 0.0 24.2 0.4 C05 A:L57201 1.8 25.8 0.4 C04 A:L57201 2.8 27.6 0.4 C06 A:L57201 2.9 26.6 0.4 OG1 A:THR119 3.0 18.4 0.4 O A:SER117 3.2 21.8 1.0 CL1 A:L57201 3.4 27.3 0.4 C A:SER117 3.5 23.1 1.0 N A:THR119 3.7 17.9 0.6 O A:ALA108 3.7 20.5 1.0 CB A:SER117 3.7 23.1 1.0 N A:THR118 3.8 19.4 1.0 CA A:THR118 3.8 20.5 1.0 N A:LEU110 3.9 15.2 1.0 CB A:THR119 3.9 19.9 0.4 C A:THR118 3.9 24.4 1.0 CB A:LEU110 4.0 16.2 1.0 N A:THR119 4.0 15.3 0.4 C03 A:L57201 4.1 27.9 0.4 C01 A:L57201 4.1 25.5 0.4 CG2 A:THR119 4.2 22.1 0.6 C A:ALA108 4.2 19.5 1.0 CA A:ALA109 4.3 16.1 1.0 CA A:SER117 4.3 18.0 1.0 C A:ALA109 4.3 17.5 1.0 CB A:THR119 4.4 19.1 0.6 N A:ALA109 4.4 16.8 1.0 CA A:LEU110 4.6 15.4 1.0 CA A:THR119 4.6 16.8 0.6 CA A:THR119 4.6 17.2 0.4 CB A:ALA108 4.6 19.8 1.0 O A:THR118 4.6 23.9 1.0 C02 A:L57201 4.7 27.6 0.4 OG A:SER117 5.0 31.2 1.0

Chlorine binding site 3 out of 4 in the Human Transthyretin (Ttr) Complexed with (Z)-((3,4-Dichloro-Phenyl)- Methyleneaminooxy)-Acetic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Transthyretin (Ttr) Complexed with (Z)-((3,4-Dichloro-Phenyl)- Methyleneaminooxy)-Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:28.5 occ:0.43 CL1 B:L57201 0.0 28.5 0.4 C06 B:L57201 1.7 26.5 0.4 C01 B:L57201 2.7 26.2 0.4 C05 B:L57201 2.7 26.7 0.4 CL2 B:L57201 3.2 25.6 0.4 CB B:SER117 3.6 22.2 1.0 CD2 B:LEU110 3.8 21.6 1.0 C02 B:L57201 3.9 27.1 0.4 C04 B:L57201 4.0 27.4 0.4 OG B:SER117 4.0 28.0 1.0 CB B:LEU110 4.2 17.2 1.0 C03 B:L57201 4.5 28.5 0.4 O A:HOH301 4.7 59.0 1.0 CG B:LEU110 4.7 18.5 1.0

Chlorine binding site 4 out of 4 in the Human Transthyretin (Ttr) Complexed with (Z)-((3,4-Dichloro-Phenyl)- Methyleneaminooxy)-Acetic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Transthyretin (Ttr) Complexed with (Z)-((3,4-Dichloro-Phenyl)- Methyleneaminooxy)-Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:25.6 occ:0.43 CL2 B:L57201 0.0 25.6 0.4 C05 B:L57201 1.8 26.7 0.4 C06 B:L57201 2.8 26.5 0.4 C04 B:L57201 2.8 27.4 0.4 CL1 B:L57201 3.2 28.5 0.4 O B:SER117 3.3 19.6 1.0 C B:SER117 3.6 19.5 1.0 CB B:SER117 3.7 22.2 1.0 CA B:THR118 3.7 19.0 1.0 N B:THR119 3.7 18.7 1.0 N B:THR118 3.8 17.9 1.0 C B:THR118 3.8 21.9 1.0 O B:ALA108 3.8 20.4 1.0 N B:LEU110 3.9 16.3 1.0 C03 B:L57201 4.1 28.5 0.4 CG2 B:THR119 4.1 26.0 1.0 C01 B:L57201 4.1 26.2 0.4 CB B:LEU110 4.1 17.2 1.0 C B:ALA108 4.2 19.9 1.0 CA B:ALA109 4.3 17.3 1.0 CB B:THR119 4.3 20.9 1.0 C B:ALA109 4.4 19.7 1.0 CA B:SER117 4.4 18.4 1.0 N B:ALA109 4.4 17.3 1.0 O B:THR118 4.5 23.2 1.0 C02 B:L57201 4.6 27.1 0.4 CA B:THR119 4.6 16.9 1.0 CB B:ALA108 4.6 21.8 1.0 CA B:LEU110 4.7 16.3 1.0

L.Ciccone, S.Nencetti, A.Rossello, E.A.Stura, E.Orlandini. Synthesis and Structural Analysis of Halogen Substituted Fibril Formation Inhibitors of Human Transthyretin (Ttr). J Enzyme Inhib Med Chem V. 31 40 2016.
ISSN: ESSN 1475-6374
PubMed: 27067161
DOI: 10.3109/14756366.2016.1167048