Chlorine in PDB 6r66: Crystal Structure of Transthyretin in Complex with CHF5075, A Flurbiprofen Analogue

The structure of Crystal Structure of Transthyretin in Complex with CHF5075, A Flurbiprofen Analogue, PDB code: 6r66 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)	42.45 / 1.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.300, 84.900, 63.900, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 19.2

The structure of Crystal Structure of Transthyretin in Complex with CHF5075, 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 CHF5075, A Flurbiprofen Analogue (pdb code 6r66). 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 CHF5075, A Flurbiprofen Analogue, PDB code: 6r66:
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 CHF5075, 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 CHF5075, A Flurbiprofen Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:13.3 occ:0.45 CL1 A:JTN201 0.0 13.3 0.5 CAD A:JTN201 1.6 12.8 0.5 CAH A:JTN201 2.5 15.1 0.5 CAC A:JTN201 2.6 13.8 0.5 CAG A:JTN201 3.8 16.2 0.5 CAB A:JTN201 3.8 12.8 0.5 CD2 A:LEU110 4.2 13.6 1.0 CAF A:JTN201 4.3 14.4 0.5 CAJ A:JTN201 4.8 23.3 0.5

Chlorine binding site 2 out of 4 in the Crystal Structure of Transthyretin in Complex with CHF5075, 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 CHF5075, A Flurbiprofen Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:12.8 occ:0.45 CL2 A:JTN201 0.0 12.8 0.5 CAB A:JTN201 1.9 12.8 0.5 CAC A:JTN201 2.8 13.8 0.5 CAF A:JTN201 2.8 14.4 0.5 C A:SER117 3.4 10.1 1.0 O A:SER117 3.4 11.0 1.0 N A:THR118 3.5 10.2 1.0 CA A:THR118 3.5 10.3 1.0 CB A:SER117 3.5 13.1 1.0 C A:THR118 3.7 9.7 1.0 N A:THR119 3.8 10.1 1.0 CAD A:JTN201 4.1 12.8 0.5 CA A:SER117 4.1 11.8 1.0 CG2 A:THR119 4.1 10.9 1.0 CAG A:JTN201 4.1 16.2 0.5 O A:ALA108 4.2 12.4 1.0 CB A:LEU110 4.2 10.9 1.0 O A:THR118 4.2 11.9 1.0 N A:LEU110 4.2 10.3 1.0 CB A:THR119 4.3 10.4 1.0 CA A:ALA109 4.5 11.6 1.0 CAH A:JTN201 4.6 15.1 0.5 C A:ALA109 4.6 12.5 1.0 C A:ALA108 4.6 11.3 1.0 CA A:THR119 4.7 10.4 1.0 OG A:SER117 4.8 16.3 1.0 N A:ALA109 4.8 11.9 1.0 CA A:LEU110 4.9 10.0 1.0 OG B:SER115 5.0 11.9 0.5

Chlorine binding site 3 out of 4 in the Crystal Structure of Transthyretin in Complex with CHF5075, 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 CHF5075, A Flurbiprofen Analogue within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:13.8 occ:0.47 CL1 B:JTN201 0.0 13.8 0.5 CAD B:JTN201 1.8 15.5 0.5 CAC B:JTN201 2.8 16.7 0.5 CAH B:JTN201 2.8 18.1 0.5 CD2 B:LEU110 3.8 15.0 1.0 CAB B:JTN201 4.0 15.5 0.5 CAG B:JTN201 4.1 21.8 0.5 CAF B:JTN201 4.6 19.0 0.5

Chlorine binding site 4 out of 4 in the Crystal Structure of Transthyretin in Complex with CHF5075, 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 CHF5075, A Flurbiprofen Analogue within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:14.1 occ:0.47 CL2 B:JTN201 0.0 14.1 0.5 CAB B:JTN201 1.7 15.5 0.5 CAF B:JTN201 2.6 19.0 0.5 CAC B:JTN201 2.7 16.7 0.5 O B:SER117 3.4 12.8 0.4 OG B:SER117 3.4 20.5 0.4 O B:SER117 3.5 10.5 0.6 C B:SER117 3.7 12.1 0.4 C B:SER117 3.8 10.2 0.6 O B:ALA108 3.8 15.2 1.0 N B:LEU110 3.8 10.4 1.0 CA B:THR118 3.9 11.8 0.6 CA B:THR118 3.9 10.1 0.4 CAG B:JTN201 3.9 21.8 0.5 N B:THR118 3.9 10.9 0.4 CAD B:JTN201 3.9 15.5 0.5 CA B:ALA109 3.9 13.5 1.0 C B:THR118 4.0 11.8 0.6 N B:THR119 4.0 11.7 1.0 CB B:SER117 4.0 10.1 0.6 C B:ALA108 4.0 13.1 1.0 C B:ALA109 4.0 13.5 1.0 N B:THR118 4.0 11.0 0.6 CB B:LEU110 4.0 11.6 1.0 N B:ALA109 4.1 13.9 1.0 CG2 B:THR119 4.1 14.2 1.0 C B:THR118 4.1 10.6 0.4 CB B:SER117 4.2 15.4 0.4 CAH B:JTN201 4.4 18.1 0.5 FAL B:JTN201 4.5 30.9 0.5 CB B:THR119 4.5 12.5 1.0 CA B:SER117 4.5 10.7 0.6 CB B:ALA108 4.6 14.8 1.0 O B:THR118 4.6 12.5 0.6 CA B:SER117 4.6 13.4 0.4 CA B:LEU110 4.6 9.7 1.0 O B:ALA109 4.7 14.9 1.0 CA B:THR119 4.9 11.6 1.0 CA B:ALA108 4.9 13.7 1.0 CAJ B:JTN201 4.9 27.6 0.5

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