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Fluorine in PDB 3fc8: Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaome

Protein crystallography data

The structure of Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaome, PDB code: 3fc8 was solved by L.Gales, A.M.Damas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 63.12 / 1.85
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 42.238, 85.102, 63.064, 90.00, 90.00, 90.00
R / Rfree (%) 19.6 / 21

Other elements in 3fc8:

The structure of Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaome also contains other interesting chemical elements:

Iodine (I) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaome (pdb code 3fc8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaome, PDB code: 3fc8:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3fc8

Go back to Fluorine Binding Sites List in 3fc8
Fluorine binding site 1 out of 4 in the Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaome


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaome within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F3000

b:20.9
occ:0.50
FAF A:IFA3000 0.0 20.9 0.5
CAT A:IFA3000 1.3 20.8 0.5
CAJ A:IFA3000 2.3 20.2 0.5
CAY A:IFA3000 2.4 21.8 0.5
CAW A:IFA3000 2.8 22.9 0.5
CAK A:IFA3000 3.0 23.1 0.5
CB A:ALA108 3.2 10.5 1.0
CAS A:IFA3000 3.6 22.4 0.5
CAI A:IFA3000 3.6 20.8 0.5
C A:ALA108 3.8 9.6 1.0
CG2 A:THR119 3.9 13.4 1.0
O A:ALA108 3.9 10.7 1.0
CAL A:IFA3000 4.0 23.6 0.5
CAH A:IFA3000 4.1 20.4 0.5
N A:ALA109 4.1 10.0 1.0
CA A:ALA108 4.1 9.9 1.0
CAU A:IFA3000 4.2 22.1 0.5
N A:LEU110 4.3 11.2 1.0
C A:ALA109 4.4 10.7 1.0
CA A:ALA109 4.5 10.7 1.0
CB A:LEU110 4.5 11.7 1.0
O A:SER117 4.6 13.3 1.0
N A:THR119 4.6 12.2 1.0
FAE A:IFA3000 4.7 22.1 0.5
CD2 A:LEU17 4.8 18.8 1.0
CB A:THR119 4.8 14.0 1.0
O A:ALA109 4.9 11.9 1.0
CAX A:IFA3000 5.0 23.3 0.5
CA A:LEU110 5.0 10.9 1.0

Fluorine binding site 2 out of 4 in 3fc8

Go back to Fluorine Binding Sites List in 3fc8
Fluorine binding site 2 out of 4 in the Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaome


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaome within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F3000

b:22.1
occ:0.50
FAE A:IFA3000 0.0 22.1 0.5
CAS A:IFA3000 1.3 22.4 0.5
CAJ A:IFA3000 2.4 20.2 0.5
CAH A:IFA3000 2.4 20.4 0.5
CB A:SER117 3.4 10.7 1.0
CAT A:IFA3000 3.6 20.8 0.5
CAI A:IFA3000 3.7 20.8 0.5
CD2 A:LEU110 3.7 13.6 1.0
OG A:SER117 3.9 12.0 1.0
CAY A:IFA3000 4.2 21.8 0.5
CB A:LEU110 4.4 11.7 1.0
FAF A:IFA3000 4.7 20.9 0.5
CA A:SER117 4.7 11.2 1.0
CG A:LEU110 4.8 11.6 1.0
C A:SER117 4.9 12.5 1.0
O A:SER117 5.0 13.3 1.0
OG B:SER117 5.0 12.2 1.0

Fluorine binding site 3 out of 4 in 3fc8

Go back to Fluorine Binding Sites List in 3fc8
Fluorine binding site 3 out of 4 in the Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaome


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaome within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2000

b:18.5
occ:0.50
FAF B:IFA2000 0.0 18.5 0.5
CAT B:IFA2000 1.3 18.6 0.5
CAJ B:IFA2000 2.4 17.1 0.5
CAY B:IFA2000 2.4 19.6 0.5
CAW B:IFA2000 2.8 19.8 0.5
CAK B:IFA2000 2.9 20.4 0.5
CB B:ALA108 3.0 12.4 1.0
CAS B:IFA2000 3.6 19.9 0.5
CAI B:IFA2000 3.6 18.7 0.5
C B:ALA108 3.8 11.2 1.0
O B:ALA108 3.9 10.5 1.0
CAL B:IFA2000 4.0 20.8 0.5
CA B:ALA108 4.0 10.5 1.0
N B:ALA109 4.0 9.6 1.0
CG2 B:THR119 4.1 14.8 1.0
CAU B:IFA2000 4.1 20.5 0.5
CAH B:IFA2000 4.1 17.4 0.5
C B:ALA109 4.3 10.4 1.0
N B:LEU110 4.4 10.6 1.0
CD2 B:LEU17 4.4 20.0 1.0
CA B:ALA109 4.4 9.0 1.0
CB B:LEU110 4.6 11.1 1.0
O B:SER117 4.6 13.7 1.0
FAE B:IFA2000 4.7 19.2 0.5
O B:ALA109 4.8 11.6 1.0
N B:THR119 4.8 11.1 1.0
CAX B:IFA2000 4.9 20.9 0.5
CAV B:IFA2000 5.0 19.4 0.5
CA B:LEU110 5.0 10.8 1.0
CB B:THR119 5.0 11.7 1.0

Fluorine binding site 4 out of 4 in 3fc8

Go back to Fluorine Binding Sites List in 3fc8
Fluorine binding site 4 out of 4 in the Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaome


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaome within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2000

b:19.2
occ:0.50
FAE B:IFA2000 0.0 19.2 0.5
CAS B:IFA2000 1.4 19.9 0.5
CAJ B:IFA2000 2.4 17.1 0.5
CAH B:IFA2000 2.4 17.4 0.5
CB B:SER117 3.4 10.4 1.0
CD2 B:LEU110 3.5 13.5 1.0
CAT B:IFA2000 3.7 18.6 0.5
CAI B:IFA2000 3.7 18.7 0.5
OG B:SER117 3.9 12.2 1.0
CAY B:IFA2000 4.2 19.6 0.5
CB B:LEU110 4.2 11.1 1.0
CG B:LEU110 4.5 10.4 1.0
FAF B:IFA2000 4.7 18.5 0.5
CA B:SER117 4.7 11.4 1.0
O B:SER117 4.8 13.7 1.0
C B:SER117 4.9 12.4 1.0

Reference:

T.Mairal, J.Nieto, M.Pinto, M.R.Almeida, L.Gales, A.Ballesteros, J.Barluenga, J.J.Perez, J.T.Vazquez, N.B.Centeno, M.J.Saraiva, A.M.Damas, A.Planas, G.Arsequell, G.Valencia. Iodine Atoms: A New Molecular Feature For the Design of Potent Transthyretin Fibrillogenesis Inhibitors. Plos One V. 4 E4124 2009.
ISSN: ESSN 1932-6203
PubMed: 19125186
DOI: 10.1371/JOURNAL.PONE.0004124
Page generated: Sun Dec 13 11:45:55 2020

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