Chlorine in PDB 1dvx: Crystal Structure of Human Transthyretin in Complex with Diclofenac

The structure of Crystal Structure of Human Transthyretin in Complex with Diclofenac, PDB code: 1dvx was solved by T.Klabunde, H.M.Petrassi, V.B.Oza, J.W.Kelly, J.C.Sacchettini, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 2.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.140, 85.740, 64.540, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 21.5

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

Chlorine binding site 1 out of 4 in the Crystal Structure of Human 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 Transthyretin in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl125 b:35.7 occ:0.33 CL2 B:DIF125 0.0 35.7 0.3 C2 B:DIF125 1.8 22.2 0.3 CD1 A:LEU17 2.4 20.2 0.8 C1 B:DIF125 2.7 23.7 0.3 C3 B:DIF125 2.8 22.5 0.3 N1 B:DIF125 3.3 17.4 0.3 CG A:LEU17 3.6 21.4 0.3 CD2 A:LEU17 3.6 21.4 0.3 C8 B:DIF125 3.6 15.2 0.3 CG A:LEU17 3.7 22.8 0.8 C9 B:DIF125 3.8 16.2 0.3 C6 B:DIF125 4.0 21.3 0.3 C4 B:DIF125 4.2 24.1 0.3 CD1 A:LEU17 4.4 20.0 0.3 C7 B:DIF125 4.6 14.6 0.3 CD2 A:LEU17 4.6 22.8 0.8 C5 B:DIF125 4.6 22.7 0.3 CB A:LEU17 4.7 19.5 0.3 CB A:LEU17 4.7 20.9 0.8 C10 B:DIF125 4.8 14.3 0.3

Chlorine binding site 2 out of 4 in the Crystal Structure of Human 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 Transthyretin in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl125 b:32.9 occ:0.37 CL2 B:DIF125 0.0 32.9 0.4 C2 B:DIF125 1.8 20.9 0.4 CD1 B:LEU17 2.5 22.4 0.5 C1 B:DIF125 2.7 19.7 0.4 C3 B:DIF125 2.8 20.5 0.4 N1 B:DIF125 3.3 16.5 0.4 C8 B:DIF125 3.6 16.4 0.4 CG B:LEU17 3.7 20.0 0.6 CD2 B:LEU17 3.7 19.4 0.6 CG B:LEU17 3.8 23.0 0.5 C9 B:DIF125 3.9 17.9 0.4 C6 B:DIF125 4.0 18.9 0.4 C4 B:DIF125 4.1 22.4 0.4 C7 B:DIF125 4.6 16.8 0.4 CD1 B:LEU17 4.6 18.3 0.6 C5 B:DIF125 4.6 20.4 0.4 CD2 B:LEU17 4.7 22.0 0.5 CB B:LEU17 4.8 18.4 0.6 CB B:LEU17 4.8 21.2 0.5 C10 B:DIF125 4.9 16.2 0.4

Chlorine binding site 3 out of 4 in the Crystal Structure of Human 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 Transthyretin in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl125 b:30.6 occ:0.33 CL4 B:DIF125 0.0 30.6 0.3 C4 B:DIF125 1.8 24.1 0.3 CG2 A:THR119 2.6 18.0 0.8 C5 B:DIF125 2.7 22.7 0.3 C3 B:DIF125 2.8 22.5 0.3 N1 B:DIF125 3.1 17.4 0.3 CB A:ALA108 3.6 20.8 1.0 O2 B:DIF125 3.7 18.1 0.3 CB A:THR119 4.0 15.1 0.2 C6 B:DIF125 4.1 21.3 0.3 CB A:THR119 4.1 20.9 0.8 CG2 A:VAL121 4.1 25.4 1.0 C2 B:DIF125 4.1 22.2 0.3 C8 B:DIF125 4.2 15.2 0.3 CG2 A:THR119 4.2 16.1 0.2 C14 B:DIF125 4.6 15.8 0.3 OG1 A:THR119 4.6 26.5 0.8 C1 B:DIF125 4.6 23.7 0.3 OG1 A:THR119 4.7 8.7 0.2 O A:THR119 4.8 19.0 0.2 C9 B:DIF125 4.8 16.2 0.3 O A:THR119 4.9 19.0 0.8 C A:THR119 5.0 19.7 0.2 CA A:ALA108 5.0 20.6 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Human 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 Transthyretin in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl125 b:27.5 occ:0.37 CL4 B:DIF125 0.0 27.5 0.4 C4 B:DIF125 1.8 22.4 0.4 CG2 B:THR119 2.6 15.2 0.6 C5 B:DIF125 2.7 20.4 0.4 C3 B:DIF125 2.8 20.5 0.4 N1 B:DIF125 3.1 16.5 0.4 CB B:ALA108 3.6 20.4 1.0 O2 B:DIF125 3.7 16.5 0.4 CG2 B:VAL121 3.7 26.4 1.0 CB B:THR119 3.9 16.0 0.5 CB B:THR119 4.0 18.6 0.6 C6 B:DIF125 4.1 18.9 0.4 CG2 B:THR119 4.1 15.5 0.5 C2 B:DIF125 4.1 20.9 0.4 C8 B:DIF125 4.2 16.4 0.4 OG1 B:THR119 4.5 21.9 0.6 C14 B:DIF125 4.6 17.1 0.4 C1 B:DIF125 4.6 19.7 0.4 OG1 B:THR119 4.6 15.7 0.5 O B:THR119 4.8 20.5 0.5 C9 B:DIF125 4.8 17.9 0.4 O B:THR119 4.9 20.5 0.6 C B:THR119 4.9 20.1 0.5 C B:THR119 5.0 20.1 0.6 CA B:THR119 5.0 19.7 0.5

T.Klabunde, H.M.Petrassi, V.B.Oza, P.Raman, J.W.Kelly, J.C.Sacchettini. Rational Design of Potent Human Transthyretin Amyloid Disease Inhibitors. Nat.Struct.Biol. V. 7 312 2000.
ISSN: ISSN 1072-8368
PubMed: 10742177
DOI: 10.1038/74082