Chlorine in PDB 2f8i: Human Transthyretin (Ttr) Complexed with Benzoxazole

The structure of Human Transthyretin (Ttr) Complexed with Benzoxazole, PDB code: 2f8i was solved by S.K.Palaninathan, N.N.Mohamedmohaideen, J.C.Sacchettini, J.W.Kelly, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.36 / 1.54
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.072, 84.690, 64.731, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 24.6

The binding sites of Chlorine atom in the Human Transthyretin (Ttr) Complexed with Benzoxazole (pdb code 2f8i). 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 Benzoxazole, PDB code: 2f8i:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Human Transthyretin (Ttr) Complexed with Benzoxazole


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 Benzoxazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1002 b:22.4 occ:0.50 CL16 A:2051002 0.0 22.4 0.5 C15 A:2051002 1.8 20.0 0.5 C14 A:2051002 2.7 20.9 0.5 C10 A:2051002 2.7 20.6 0.5 C8 A:2051002 2.9 21.2 0.5 O17 A:2051002 3.2 20.9 0.5 N17 A:2051002 3.9 20.6 0.5 C13 A:2051002 4.0 20.8 0.5 C11 A:2051002 4.0 19.6 0.5 C3 A:2051002 4.2 20.4 0.5 C12 A:2051002 4.5 20.2 0.5 C2 A:2051002 4.6 21.2 0.5

Chlorine binding site 2 out of 4 in the Human Transthyretin (Ttr) Complexed with Benzoxazole


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 Benzoxazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1002 b:20.0 occ:0.50 CL17 A:2051002 0.0 20.0 0.5 C11 A:2051002 1.8 19.6 0.5 C10 A:2051002 2.7 20.6 0.5 C12 A:2051002 2.8 20.2 0.5 C8 A:2051002 3.0 21.2 0.5 N17 A:2051002 3.1 20.6 0.5 C A:ALA108 3.7 11.1 1.0 CB A:ALA108 3.7 11.3 1.0 N A:ALA109 3.7 10.0 1.0 O A:ALA108 3.7 11.5 1.0 C A:ALA109 3.8 9.8 1.0 N A:LEU110 3.8 9.7 1.0 CA A:ALA109 3.8 9.7 1.0 O17 A:2051002 3.9 20.9 0.5 CB A:LEU110 4.0 10.4 1.0 O A:SER117 4.0 12.2 1.0 C15 A:2051002 4.0 20.0 0.5 C13 A:2051002 4.1 20.8 0.5 C2 A:2051002 4.1 21.2 0.5 O A:ALA109 4.3 11.2 1.0 CA A:ALA108 4.4 11.2 1.0 CG2 A:THR119 4.4 13.6 1.0 N A:THR119 4.4 11.0 1.0 CA A:LEU110 4.5 9.8 1.0 C3 A:2051002 4.5 20.4 0.5 C14 A:2051002 4.6 20.9 0.5 CA A:THR118 4.6 12.0 1.0 C A:SER117 4.6 12.6 1.0 C A:THR118 4.8 12.3 1.0 N A:THR118 4.9 11.2 1.0 CB A:THR119 4.9 13.3 1.0

Chlorine binding site 3 out of 4 in the Human Transthyretin (Ttr) Complexed with Benzoxazole


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 Benzoxazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1001 b:21.8 occ:0.50 CL16 B:2051001 0.0 21.8 0.5 C15 B:2051001 1.8 19.6 0.5 C14 B:2051001 2.7 20.3 0.5 C10 B:2051001 2.8 20.3 0.5 C8 B:2051001 3.0 20.7 0.5 O17 B:2051001 3.2 21.0 0.5 N17 B:2051001 4.0 20.2 0.5 C13 B:2051001 4.0 20.8 0.5 C11 B:2051001 4.0 19.3 0.5 C3 B:2051001 4.2 21.0 0.5 C12 B:2051001 4.5 20.2 0.5 C2 B:2051001 4.6 20.8 0.5 CD2 B:LEU110 4.9 13.5 1.0

Chlorine binding site 4 out of 4 in the Human Transthyretin (Ttr) Complexed with Benzoxazole


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 Benzoxazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1001 b:19.5 occ:0.50 CL17 B:2051001 0.0 19.5 0.5 C11 B:2051001 1.8 19.3 0.5 C12 B:2051001 2.7 20.2 0.5 C10 B:2051001 2.7 20.3 0.5 C8 B:2051001 3.1 20.7 0.5 N17 B:2051001 3.3 20.2 0.5 CB B:ALA108 3.7 14.4 1.0 C B:ALA108 3.7 13.0 1.0 N B:LEU110 3.7 11.2 1.0 N B:ALA109 3.7 12.4 1.0 O B:ALA108 3.7 14.2 1.0 C B:ALA109 3.8 12.9 1.0 CA B:ALA109 3.9 11.9 1.0 CB B:LEU110 3.9 11.6 1.0 O17 B:2051001 4.0 21.0 0.5 C15 B:2051001 4.0 19.6 0.5 C13 B:2051001 4.0 20.8 0.5 O B:SER117 4.1 13.7 1.0 C2 B:2051001 4.3 20.8 0.5 CG2 B:THR119 4.3 11.5 0.7 O B:ALA109 4.3 13.6 1.0 CA B:ALA108 4.3 14.3 1.0 CA B:LEU110 4.4 12.4 1.0 N B:THR119 4.5 13.2 1.0 C14 B:2051001 4.5 20.3 0.5 C3 B:2051001 4.6 21.0 0.5 CA B:THR118 4.7 13.8 1.0 C B:SER117 4.7 13.7 1.0 C B:THR118 4.9 13.6 1.0

H.Razavi, S.K.Palaninathan, E.T.Powers, R.L.Wiseman, H.E.Purkey, N.N.Mohamedmohaideen, S.Deechongkit, K.P.Chiang, M.T.Dendle, J.C.Sacchettini, J.W.Kelly. Benzoxazoles As Transthyretin Amyloid Fibril Inhibitors: Synthesis, Evaluation, and Mechanism of Action Angew.Chem.Int.Ed.Engl. V. 42 2758 2003.
ISSN: ESSN 0570-0833
PubMed: 12820260
DOI: 10.1002/ANIE.200351179