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

Protein crystallography data

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

Chlorine Binding Sites:

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 3cfq

Go back to Chlorine Binding Sites List in 3cfq
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 3cfq

Go back to Chlorine Binding Sites List in 3cfq
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 3cfq

Go back to Chlorine Binding Sites List in 3cfq
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 3cfq

Go back to Chlorine Binding Sites List in 3cfq
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

Reference:

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
Page generated: Sat Dec 12 09:36:14 2020

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