Chlorine in PDB 6r6i: Crystal Structure of Transthyretin Mutant A25T in Complex with CHF5074, A Flurbiprofen Analogue

The structure of Crystal Structure of Transthyretin Mutant A25T in Complex with CHF5074, A Flurbiprofen Analogue, PDB code: 6r6i 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)	64.16 / 1.47
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.853, 85.809, 64.159, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 21.9

The structure of Crystal Structure of Transthyretin Mutant A25T in Complex with CHF5074, 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 Mutant A25T in Complex with CHF5074, A Flurbiprofen Analogue (pdb code 6r6i). 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 Mutant A25T in Complex with CHF5074, A Flurbiprofen Analogue, PDB code: 6r6i:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Transthyretin Mutant A25T in Complex with CHF5074, 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 Mutant A25T in Complex with CHF5074, A Flurbiprofen Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:39.3 occ:0.50 CL1 A:H50201 0.0 39.3 0.5 CAQ A:H50201 1.7 41.8 0.5 CAK A:H50201 2.6 45.7 0.5 CAP A:H50201 2.7 42.4 0.5 CL2 A:H50201 3.1 42.8 0.5 O A:SER117 3.2 23.7 1.0 C A:SER117 3.3 21.7 1.0 CB A:SER117 3.5 25.7 1.0 N A:THR118 3.6 21.7 1.0 CA A:THR118 3.6 22.1 1.0 N A:LEU110 3.9 24.1 1.0 C A:THR118 3.9 22.6 1.0 CAR A:H50201 3.9 49.1 0.5 N A:THR119 4.0 21.9 1.0 CAF A:H50201 4.0 44.8 0.5 O A:ALA108 4.0 26.6 1.0 CB A:LEU110 4.0 23.4 1.0 CA A:SER117 4.1 22.1 1.0 CA A:ALA109 4.3 25.1 1.0 CG2 A:THR119 4.3 26.9 1.0 C A:ALA109 4.3 24.3 1.0 C A:ALA108 4.4 25.1 1.0 CAG A:H50201 4.4 47.0 0.5 CB A:THR119 4.6 25.8 1.0 O A:THR118 4.6 23.6 1.0 N A:ALA109 4.6 24.1 1.0 CA A:LEU110 4.6 21.1 1.0 OG A:SER117 4.8 29.5 1.0 CA A:THR119 4.9 23.2 1.0 N A:SER117 5.0 22.7 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Transthyretin Mutant A25T in Complex with CHF5074, 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 Mutant A25T in Complex with CHF5074, A Flurbiprofen Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:42.8 occ:0.50 CL2 A:H50201 0.0 42.8 0.5 CAP A:H50201 1.7 42.4 0.5 CAF A:H50201 2.7 44.8 0.5 CAQ A:H50201 2.7 41.8 0.5 CL1 A:H50201 3.1 39.3 0.5 CB A:SER117 3.4 25.7 1.0 OG A:SER117 3.8 29.5 1.0 CAG A:H50201 4.0 47.0 0.5 CAK A:H50201 4.0 45.7 0.5 CD2 A:LEU110 4.2 26.4 1.0 CAR A:H50201 4.5 49.1 0.5 CB A:LEU110 4.6 23.4 1.0 OG B:SER117 4.8 29.6 1.0 CA A:SER117 4.8 22.1 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Transthyretin Mutant A25T in Complex with CHF5074, 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 Mutant A25T in Complex with CHF5074, A Flurbiprofen Analogue within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:35.9 occ:0.50 CL1 B:H50201 0.0 35.9 0.5 CAQ B:H50201 1.7 40.6 0.5 CAK B:H50201 2.7 42.6 0.5 CAP B:H50201 2.7 42.9 0.5 CL2 B:H50201 3.1 47.6 0.5 O B:SER117 3.3 20.6 1.0 C B:SER117 3.5 18.2 1.0 N B:THR118 3.6 20.0 1.0 CA B:THR118 3.6 20.6 1.0 CB B:SER117 3.7 23.8 1.0 C B:THR118 3.7 23.7 1.0 N B:THR119 3.7 21.6 1.0 O B:ALA108 3.8 27.8 1.0 CAR B:H50201 3.9 45.6 0.5 CAF B:H50201 4.0 44.1 0.5 CG2 B:THR119 4.1 28.2 1.0 N B:LEU110 4.2 20.5 1.0 CA B:ALA109 4.2 22.6 1.0 CA B:SER117 4.2 20.4 1.0 CB B:THR119 4.3 26.2 1.0 C B:ALA108 4.3 24.6 1.0 O B:THR118 4.3 25.9 1.0 CB B:LEU110 4.4 23.4 1.0 CAG B:H50201 4.4 44.5 0.5 C B:ALA109 4.4 22.5 1.0 N B:ALA109 4.5 22.9 1.0 CA B:THR119 4.6 22.7 1.0 OG B:SER117 4.9 29.6 1.0 OG A:SER115 4.9 25.9 0.5 CB B:ALA108 4.9 26.2 1.0 CA B:LEU110 5.0 19.7 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Transthyretin Mutant A25T in Complex with CHF5074, 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 Mutant A25T in Complex with CHF5074, A Flurbiprofen Analogue within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:47.6 occ:0.50 CL2 B:H50201 0.0 47.6 0.5 CAP B:H50201 1.7 42.9 0.5 CAF B:H50201 2.7 44.1 0.5 CAQ B:H50201 2.7 40.6 0.5 CL1 B:H50201 3.1 35.9 0.5 CB B:SER117 3.4 23.8 1.0 OG B:SER117 3.8 29.6 1.0 CAG B:H50201 4.0 44.5 0.5 CAK B:H50201 4.0 42.6 0.5 CD2 B:LEU110 4.3 23.7 1.0 CAR B:H50201 4.5 45.6 0.5 CB B:LEU110 4.6 23.4 1.0 OG A:SER117 4.8 29.5 1.0 CA B:SER117 4.9 20.4 1.0 O A:HOH330 4.9 43.8 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