Chlorine in PDB 6r68: Crystal Structure of Transthyretin in Complex with CHF4795, A Flurbiprofen Analogue

The structure of Crystal Structure of Transthyretin in Complex with CHF4795, A Flurbiprofen Analogue, PDB code: 6r68 was solved by V.Loconte, I.Menozzi, A.Ferrari, R.Berni, G.Zanotti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.57 / 1.45
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.582, 85.072, 64.947, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 19.8

The structure of Crystal Structure of Transthyretin in Complex with CHF4795, A Flurbiprofen Analogue also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Transthyretin in Complex with CHF4795, A Flurbiprofen Analogue (pdb code 6r68). 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 Transthyretin in Complex with CHF4795, A Flurbiprofen Analogue, PDB code: 6r68:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Transthyretin in Complex with CHF4795, A Flurbiprofen Analogue


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 Transthyretin in Complex with CHF4795, A Flurbiprofen Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:12.3 occ:0.47 CL1 A:JTK201 0.0 12.3 0.5 CAD A:JTK201 1.8 11.4 0.5 CAH A:JTK201 2.7 12.8 0.5 CAC A:JTK201 2.7 11.8 0.5 O A:SER117 3.2 7.5 0.2 C A:SER117 3.4 7.6 0.2 O A:SER117 3.4 7.1 0.8 C A:SER117 3.5 7.4 0.8 CB A:SER117 3.5 8.5 0.8 OG A:SER117 3.6 8.1 0.2 N A:THR118 3.6 7.7 1.0 CA A:THR118 3.7 8.0 1.0 CB A:SER117 3.7 7.8 0.2 C A:THR118 3.8 7.3 1.0 N A:THR119 3.8 7.2 1.0 CAB A:JTK201 4.0 11.0 0.5 CAG A:JTK201 4.0 14.4 0.5 CA A:SER117 4.1 7.8 0.8 O A:ALA108 4.1 10.3 1.0 CA A:SER117 4.1 7.7 0.2 CG2 A:THR119 4.2 8.5 1.0 CB A:LEU110 4.2 7.2 1.0 N A:LEU110 4.2 7.1 1.0 CB A:THR119 4.4 7.5 1.0 O A:THR118 4.4 7.8 1.0 CA A:ALA109 4.4 8.6 1.0 C A:ALA109 4.5 8.3 1.0 CAF A:JTK201 4.5 13.3 0.5 C A:ALA108 4.5 9.5 1.0 N A:ALA109 4.7 9.0 1.0 OG A:SER117 4.7 9.8 0.8 CA A:THR119 4.7 7.2 1.0 CA A:LEU110 4.9 6.3 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Transthyretin in Complex with CHF4795, A Flurbiprofen Analogue


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 Transthyretin in Complex with CHF4795, A Flurbiprofen Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:10.2 occ:0.47 CL2 A:JTK201 0.0 10.2 0.5 CAB A:JTK201 1.7 11.0 0.5 CAC A:JTK201 2.7 11.8 0.5 CAF A:JTK201 2.7 13.3 0.5 CAD A:JTK201 4.0 11.4 0.5 CAG A:JTK201 4.0 14.4 0.5 CD2 A:LEU110 4.3 8.4 1.0 CAH A:JTK201 4.5 12.8 0.5 FAL A:JTK201 4.7 23.1 0.5

Chlorine binding site 3 out of 4 in the Crystal Structure of Transthyretin in Complex with CHF4795, A Flurbiprofen Analogue


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 Transthyretin in Complex with CHF4795, A Flurbiprofen Analogue within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:11.2 occ:0.46 CL1 B:JTK201 0.0 11.2 0.5 CAD B:JTK201 1.8 10.9 0.5 CAC B:JTK201 2.7 11.3 0.5 CAH B:JTK201 2.9 13.1 0.5 CD2 B:LEU110 3.9 9.2 1.0 CAB B:JTK201 4.0 11.0 0.5 CAG B:JTK201 4.2 14.3 0.5 CAF B:JTK201 4.6 13.1 0.5

Chlorine binding site 4 out of 4 in the Crystal Structure of Transthyretin in Complex with CHF4795, A Flurbiprofen Analogue


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 Transthyretin in Complex with CHF4795, A Flurbiprofen Analogue within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:10.9 occ:0.46 CL2 B:JTK201 0.0 10.9 0.5 CAB B:JTK201 1.7 11.0 0.5 CAF B:JTK201 2.5 13.1 0.5 CAC B:JTK201 2.7 11.3 0.5 O B:SER117 3.1 6.8 0.2 O B:SER117 3.5 7.0 0.8 C B:SER117 3.6 7.3 0.2 C B:SER117 3.7 6.8 0.8 CA B:THR118 3.8 6.8 1.0 O B:ALA108 3.8 8.3 1.0 CAG B:JTK201 3.8 14.3 0.5 N B:THR118 3.9 7.0 1.0 CAD B:JTK201 3.9 10.9 0.5 N B:LEU110 3.9 7.5 1.0 CB B:LEU110 3.9 7.1 1.0 N B:THR119 3.9 6.8 1.0 C B:THR118 4.0 6.6 1.0 CB B:SER117 4.0 9.1 0.8 C B:ALA108 4.1 8.9 1.0 C B:ALA109 4.1 8.5 1.0 CG2 B:THR119 4.1 7.9 1.0 CA B:ALA109 4.1 8.6 1.0 OG B:SER117 4.3 9.2 0.2 CB B:SER117 4.3 8.5 0.2 N B:ALA109 4.3 8.4 1.0 CAH B:JTK201 4.3 13.1 0.5 FAL B:JTK201 4.3 28.1 0.5 CA B:SER117 4.5 8.2 0.8 CB B:THR119 4.5 7.2 1.0 CA B:SER117 4.5 8.1 0.2 CA B:LEU110 4.6 7.3 1.0 CB B:ALA108 4.6 8.3 1.0 O B:THR118 4.7 7.3 1.0 CA B:THR119 4.9 6.9 1.0 CAJ B:JTK201 4.9 19.6 0.5 O B:ALA109 4.9 9.7 1.0

V.Loconte, I.Menozzi, A.Ferrari, C.Folli, B.P.Imbimbo, G.Zanotti, R.Berni. Structure-Activity Relationships of Flurbiprofen Analogues As Stabilizers of the Amyloidogenic Protein Transthyretin. J.Struct.Biol. V. 208 165 2019.
ISSN: ESSN 1095-8657
PubMed: 31473362
DOI: 10.1016/J.JSB.2019.08.011