Chlorine in PDB 4i87: Crystal Structure of Ttr Variant I84S in Complex with CHF5074 at Acidic pH

The structure of Crystal Structure of Ttr Variant I84S in Complex with CHF5074 at Acidic pH, PDB code: 4i87 was solved by G.Zanotti, L.Cendron, C.Folli, P.Florio, B.P.Imbimbo, R.Berni, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.01 / 1.69
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.820, 84.660, 65.570, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 21.1

The structure of Crystal Structure of Ttr Variant I84S in Complex with CHF5074 at Acidic pH also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Ttr Variant I84S in Complex with CHF5074 at Acidic pH (pdb code 4i87). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Ttr Variant I84S in Complex with CHF5074 at Acidic pH, PDB code: 4i87:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Ttr Variant I84S in Complex with CHF5074 at Acidic pH


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 Ttr Variant I84S in Complex with CHF5074 at Acidic pH within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:11.9 occ:0.41 CL1 A:H50201 0.0 11.9 0.4 CAQ A:H50201 1.7 11.3 0.4 CAP A:H50201 2.7 13.4 0.4 CAK A:H50201 2.7 14.4 0.4 CL2 A:H50201 3.0 12.8 0.4 O A:SER117 3.3 8.4 1.0 C A:SER117 3.5 8.8 1.0 CB A:SER117 3.6 9.3 1.0 O A:ALA108 3.7 12.3 1.0 N A:THR118 3.7 8.3 1.0 CA A:THR118 3.8 5.0 1.0 C A:THR118 3.9 7.3 1.0 CAF A:H50201 4.0 11.4 0.4 N A:THR119 4.0 7.2 1.0 N A:LEU110 4.0 5.6 1.0 CAR A:H50201 4.0 16.6 0.4 CA A:ALA109 4.1 8.0 1.0 CA A:SER117 4.2 5.2 1.0 C A:ALA109 4.2 7.9 1.0 CB A:LEU110 4.3 5.3 1.0 C A:ALA108 4.3 12.1 1.0 CG2 A:THR119 4.3 7.7 1.0 N A:ALA109 4.5 6.3 1.0 CAG A:H50201 4.5 14.8 0.4 O A:THR118 4.5 11.2 1.0 CB A:THR119 4.6 8.7 1.0 FAC A:H50201 4.8 14.4 0.4 OG A:SER117 4.8 13.7 1.0 CA A:LEU110 4.8 3.8 1.0 CA A:THR119 4.9 5.9 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Ttr Variant I84S in Complex with CHF5074 at Acidic pH


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 Ttr Variant I84S in Complex with CHF5074 at Acidic pH within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:12.8 occ:0.41 CL2 A:H50201 0.0 12.8 0.4 CAP A:H50201 1.7 13.4 0.4 CAQ A:H50201 2.7 11.3 0.4 CAF A:H50201 2.7 11.4 0.4 CL1 A:H50201 3.0 11.9 0.4 CB A:SER117 3.5 9.3 1.0 OG A:SER117 3.8 13.7 1.0 CAK A:H50201 4.0 14.4 0.4 CAG A:H50201 4.0 14.8 0.4 CD2 A:LEU110 4.3 9.3 1.0 CB A:LEU110 4.5 5.3 1.0 CAR A:H50201 4.5 16.6 0.4 O B:HOH357 4.9 27.1 1.0 CA A:SER117 4.9 5.2 1.0 OG B:SER117 5.0 11.8 0.8

Chlorine binding site 3 out of 4 in the Crystal Structure of Ttr Variant I84S in Complex with CHF5074 at Acidic pH


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Ttr Variant I84S in Complex with CHF5074 at Acidic pH within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:17.6 occ:0.44 CL1 B:H50201 0.0 17.6 0.4 CAQ B:H50201 1.7 14.7 0.4 CAP B:H50201 2.7 14.7 0.4 CAK B:H50201 2.7 17.2 0.4 OG B:SER117 2.8 10.5 0.2 CL2 B:H50201 3.1 19.4 0.4 O B:SER117 3.4 10.2 0.8 C B:SER117 3.4 8.0 0.8 C B:SER117 3.5 8.0 0.2 O B:SER117 3.5 10.0 0.2 N B:THR118 3.5 6.3 1.0 CB B:SER117 3.5 10.7 0.2 CB B:SER117 3.6 10.8 0.8 CA B:THR118 3.6 6.0 1.0 C B:THR118 3.8 8.7 1.0 N B:THR119 3.9 6.2 1.0 CAF B:H50201 4.0 15.3 0.4 CAR B:H50201 4.0 18.0 0.4 CA B:SER117 4.2 8.2 0.2 CA B:SER117 4.2 8.1 0.8 O B:ALA108 4.2 11.2 1.0 CG2 B:THR119 4.2 9.4 1.0 N B:LEU110 4.2 6.1 1.0 CB B:LEU110 4.2 6.9 1.0 O B:THR118 4.4 8.4 1.0 CB B:THR119 4.4 8.8 1.0 CAG B:H50201 4.5 17.1 0.4 CA B:ALA109 4.6 8.4 1.0 C B:ALA109 4.7 10.4 1.0 C B:ALA108 4.7 12.1 1.0 FAC B:H50201 4.7 17.7 0.4 CA B:THR119 4.8 6.5 1.0 OG B:SER117 4.8 11.8 0.8 N B:ALA109 4.9 8.8 1.0 CA B:LEU110 4.9 6.7 1.0 OG A:SER115 5.0 20.0 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Ttr Variant I84S in Complex with CHF5074 at Acidic pH


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Ttr Variant I84S in Complex with CHF5074 at Acidic pH within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:19.4 occ:0.44 CL2 B:H50201 0.0 19.4 0.4 CAP B:H50201 1.7 14.7 0.4 CAF B:H50201 2.7 15.3 0.4 CAQ B:H50201 2.7 14.7 0.4 OG B:SER117 2.9 10.5 0.2 CL1 B:H50201 3.1 17.6 0.4 CB B:SER117 3.6 10.7 0.2 CB B:SER117 3.6 10.8 0.8 O B:HOH357 3.8 27.1 1.0 CAG B:H50201 4.0 17.1 0.4 CAK B:H50201 4.0 17.2 0.4 OG B:SER117 4.0 11.8 0.8 CD2 B:LEU110 4.4 12.1 1.0 CAR B:H50201 4.5 18.0 0.4 OG A:SER117 4.7 13.7 1.0 CB B:LEU110 4.8 6.9 1.0 O A:HOH336 4.9 23.3 1.0

G.Zanotti, L.Cendron, C.Folli, P.Florio, B.P.Imbimbo, R.Berni. Structural Evidence For Native State Stabilization of A Conformationally Labile Amyloidogenic Transthyretin Variant By Fibrillogenesis Inhibitors. Febs Lett. V. 587 2325 2013.
ISSN: ISSN 0014-5793
PubMed: 23792159
DOI: 10.1016/J.FEBSLET.2013.06.016