Chlorine in PDB 3cfq: Crystal Structure of Human Wild-Type Transthyretin in Complex with Diclofenac

The structure of Crystal Structure of Human Wild-Type Transthyretin in Complex with Diclofenac, PDB code: 3cfq was solved by L.-M.T.R.Lima, D.Foguel, I.Polikarpov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.67 / 2.09
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.070, 85.490, 63.620, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 24.9

The binding sites of Chlorine atom in the Crystal Structure of Human Wild-Type Transthyretin in Complex with Diclofenac (pdb code 3cfq). 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 Human Wild-Type Transthyretin in Complex with Diclofenac, PDB code: 3cfq:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Human Wild-Type Transthyretin in Complex with Diclofenac


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 Human Wild-Type Transthyretin in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:34.7 occ:0.50 CL2 A:DIF1 0.0 34.7 0.5 C2 A:DIF1 1.8 34.5 0.5 C1 A:DIF1 2.7 34.6 0.5 C3 A:DIF1 2.8 34.3 0.5 N1 A:DIF1 3.0 33.8 0.5 O2 A:DIF1 3.1 32.4 0.5 CB A:ALA108 3.6 13.6 1.0 O A:ALA109 3.7 13.3 1.0 CG A:LEU17 3.8 13.5 1.0 CD1 A:LEU17 3.8 13.8 1.0 N A:ALA109 4.0 13.3 1.0 C8 A:DIF1 4.0 33.3 0.5 C6 A:DIF1 4.0 34.5 0.5 O A:LYS15 4.1 14.8 1.0 C4 A:DIF1 4.1 34.5 0.5 C A:ALA109 4.3 13.3 1.0 CA A:ALA108 4.3 13.5 1.0 C14 A:DIF1 4.3 32.5 0.5 C A:ALA108 4.4 13.5 1.0 CB A:LEU17 4.4 13.5 1.0 CG A:LYS15 4.5 15.8 1.0 C A:LYS15 4.5 14.9 1.0 C5 A:DIF1 4.6 34.5 0.5 N A:LEU17 4.6 13.8 1.0 CB A:LYS15 4.7 15.2 1.0 CA A:ALA109 4.7 13.3 1.0 CD A:LYS15 4.8 15.9 1.0 C7 A:DIF1 4.8 33.1 0.5 C9 A:DIF1 4.8 33.3 0.5 CD2 A:LEU17 5.0 13.7 1.0 C13 A:DIF1 5.0 32.8 0.5 C A:VAL16 5.0 14.2 1.0 N A:VAL16 5.0 14.6 1.0 N A:LEU110 5.0 13.2 1.0 CA A:VAL16 5.0 14.3 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Human Wild-Type Transthyretin in Complex with Diclofenac


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 Human Wild-Type Transthyretin in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:34.8 occ:0.50 CL4 A:DIF1 0.0 34.8 0.5 C4 A:DIF1 1.8 34.5 0.5 C5 A:DIF1 2.7 34.5 0.5 C3 A:DIF1 2.8 34.3 0.5 C9 A:DIF1 2.8 33.3 0.5 N1 A:DIF1 3.1 33.8 0.5 C8 A:DIF1 3.2 33.3 0.5 C10 A:DIF1 3.7 33.0 0.5 C6 A:DIF1 4.0 34.5 0.5 C2 A:DIF1 4.1 34.5 0.5 C7 A:DIF1 4.4 33.1 0.5 C1 A:DIF1 4.6 34.6 0.5 C11 A:DIF1 4.7 33.2 0.5 C12 A:DIF1 5.0 33.1 0.5

Chlorine binding site 3 out of 4 in the Crystal Structure of Human Wild-Type Transthyretin in Complex with Diclofenac


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 Human Wild-Type Transthyretin in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1 b:35.0 occ:0.50 CL2 B:DIF1 0.0 35.0 0.5 C2 B:DIF1 1.8 34.8 0.5 C1 B:DIF1 2.8 34.9 0.5 C3 B:DIF1 2.8 34.7 0.5 CD1 B:LEU17 2.9 16.5 1.0 N1 B:DIF1 3.1 34.5 0.5 C8 B:DIF1 3.2 34.3 0.5 C9 B:DIF1 3.2 34.3 0.5 C6 B:DIF1 4.1 34.8 0.5 C4 B:DIF1 4.1 34.8 0.5 CG B:LEU17 4.2 16.3 1.0 C10 B:DIF1 4.2 34.2 0.5 C7 B:DIF1 4.2 34.2 0.5 C5 B:DIF1 4.6 34.9 0.5 CB B:LEU17 4.9 16.1 1.0 C12 B:DIF1 4.9 34.2 0.5 C11 B:DIF1 4.9 34.2 0.5 C13 B:DIF1 4.9 34.1 0.5

Chlorine binding site 4 out of 4 in the Crystal Structure of Human Wild-Type Transthyretin in Complex with Diclofenac


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 Human Wild-Type Transthyretin in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1 b:35.0 occ:0.50 CL4 B:DIF1 0.0 35.0 0.5 C4 B:DIF1 1.8 34.8 0.5 C3 B:DIF1 2.8 34.7 0.5 C5 B:DIF1 2.8 34.9 0.5 N1 B:DIF1 3.0 34.5 0.5 O2 B:DIF1 3.2 34.1 0.5 CB B:ALA108 3.3 17.3 1.0 CB B:THR119 3.7 18.9 1.0 C8 B:DIF1 3.9 34.3 0.5 C14 B:DIF1 4.0 34.1 0.5 OG1 B:THR119 4.0 19.4 1.0 C2 B:DIF1 4.1 34.8 0.5 C6 B:DIF1 4.1 34.8 0.5 CG2 B:VAL121 4.2 24.4 1.0 CG2 B:THR119 4.3 18.9 1.0 C1 B:DIF1 4.6 34.9 0.5 C9 B:DIF1 4.6 34.3 0.5 O1 B:DIF1 4.6 34.1 0.5 CA B:ALA108 4.7 17.3 1.0 C7 B:DIF1 4.8 34.2 0.5 CA B:THR119 4.8 18.9 1.0 O B:THR119 4.8 19.4 1.0 C13 B:DIF1 4.9 34.1 0.5

L.M.Lima, V.D.Silva, L.D.Palmieri, M.C.Oliveira, D.Foguel, I.Polikarpov. Identification of A Novel Ligand Binding Motif in the Transthyretin Channel. Bioorg.Med.Chem. V. 18 100 2010.
ISSN: ISSN 0968-0896
PubMed: 19954984
DOI: 10.1016/J.BMC.2009.11.025