Fluorine in PDB 4ydn: High Resolution Crystal Structure of Human Transthyretin Bound to Ligand and Conjugates of 4-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4- Oxadiazol-2-Yl)Phenyl Fluorosulfate

The structure of High Resolution Crystal Structure of Human Transthyretin Bound to Ligand and Conjugates of 4-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4- Oxadiazol-2-Yl)Phenyl Fluorosulfate, PDB code: 4ydn was solved by S.Connelly, N.C.Bradbury, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.48 / 1.35
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.093, 85.522, 64.650, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 19.5

The structure of High Resolution Crystal Structure of Human Transthyretin Bound to Ligand and Conjugates of 4-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4- Oxadiazol-2-Yl)Phenyl Fluorosulfate also contains other interesting chemical elements:

Chlorine

(Cl)

8 atoms

The binding sites of Fluorine atom in the High Resolution Crystal Structure of Human Transthyretin Bound to Ligand and Conjugates of 4-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4- Oxadiazol-2-Yl)Phenyl Fluorosulfate (pdb code 4ydn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the High Resolution Crystal Structure of Human Transthyretin Bound to Ligand and Conjugates of 4-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4- Oxadiazol-2-Yl)Phenyl Fluorosulfate, PDB code: 4ydn:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the High Resolution Crystal Structure of Human Transthyretin Bound to Ligand and Conjugates of 4-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4- Oxadiazol-2-Yl)Phenyl Fluorosulfate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of High Resolution Crystal Structure of Human Transthyretin Bound to Ligand and Conjugates of 4-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4- Oxadiazol-2-Yl)Phenyl Fluorosulfate within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:32.0 occ:0.25 F26 A:2WN201 0.0 32.0 0.2 S22 A:2WN201 1.3 33.0 0.2 O25 A:2WN201 2.3 35.5 0.2 O23 A:2WN201 2.3 34.6 0.2 O21 A:2WN201 2.3 31.0 0.2 OAB A:4B8202 2.4 31.1 0.2 C18 A:2WN201 3.5 25.2 0.2 CAS A:4B8202 3.6 24.7 0.2 CLAD A:4B8202 3.8 32.7 0.2 CAP A:4B8202 4.1 23.4 0.2 C19 A:2WN201 4.2 24.5 0.2 C17 A:2WN201 4.4 24.0 0.2 CAO A:4B8202 4.6 23.1 0.2 NZ A:4AK15 4.6 25.9 0.5 CLAC A:4B8202 4.8 37.2 0.2

Fluorine binding site 2 out of 3 in the High Resolution Crystal Structure of Human Transthyretin Bound to Ligand and Conjugates of 4-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4- Oxadiazol-2-Yl)Phenyl Fluorosulfate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of High Resolution Crystal Structure of Human Transthyretin Bound to Ligand and Conjugates of 4-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4- Oxadiazol-2-Yl)Phenyl Fluorosulfate within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:34.3 occ:0.25 F26 B:2WN201 0.0 34.3 0.2 S22 B:2WN201 1.3 30.6 0.2 O21 B:2WN201 2.3 28.4 0.2 O25 B:2WN201 2.3 33.8 0.2 O23 B:2WN201 2.3 34.2 0.2 C19 B:2WN201 2.9 21.9 0.2 C18 B:2WN201 2.9 24.0 0.2 CG2 B:THR106 3.1 22.9 1.0 OG1 B:THR106 3.4 23.7 1.0 CE B:MET13 3.4 30.1 1.0 CB B:THR106 3.7 19.7 1.0 CL8 B:2WN201 3.7 23.9 0.2 C20 B:2WN201 4.1 22.2 0.2 C17 B:2WN201 4.2 23.8 0.2 O1 B:2WN201 4.6 21.3 0.2 SD B:MET13 4.9 29.1 1.0 CD B:4AK15 4.9 23.2 0.5

Fluorine binding site 3 out of 3 in the High Resolution Crystal Structure of Human Transthyretin Bound to Ligand and Conjugates of 4-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4- Oxadiazol-2-Yl)Phenyl Fluorosulfate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of High Resolution Crystal Structure of Human Transthyretin Bound to Ligand and Conjugates of 4-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4- Oxadiazol-2-Yl)Phenyl Fluorosulfate within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:25.1 occ:0.25 F26 B:2WN201 0.0 25.1 0.2 S22 B:2WN201 1.3 28.8 0.2 O25 B:2WN201 2.3 21.1 0.2 O21 B:2WN201 2.3 26.6 0.2 O23 B:2WN201 2.4 24.1 0.2 C18 B:2WN201 2.5 21.8 0.2 OG A:SER115 2.8 21.6 0.5 C17 B:2WN201 3.0 20.8 0.2 C19 B:2WN201 3.3 19.5 0.2 OG B:SER117 3.6 22.2 0.5 O1 B:2WN201 3.7 19.2 0.2 CB A:SER115 3.8 18.8 0.5 CB A:SER115 3.8 18.2 0.5 C16 B:2WN201 4.1 18.0 0.2 C20 B:2WN201 4.2 20.4 0.2 C15 B:2WN201 4.5 20.1 0.2 OG A:SER115 4.6 23.3 0.5 CL8 B:2WN201 4.6 21.9 0.2 CB B:SER117 4.7 11.1 0.1 N A:TYR116 4.8 14.3 1.0 C2 B:2WN201 4.8 21.0 0.2 CB B:SER117 4.8 17.6 0.4 CB B:SER117 4.9 19.1 0.5 C A:TYR116 4.9 15.4 1.0 C A:SER115 5.0 15.8 1.0

A.Baranczak, Y.Liu, S.Connelly, W.G.Du, E.R.Greiner, J.C.Genereux, R.L.Wiseman, Y.S.Eisele, N.C.Bradbury, J.Dong, L.Noodleman, K.B.Sharpless, I.A.Wilson, S.E.Encalada, J.W.Kelly. A Fluorogenic Aryl Fluorosulfate For Intraorganellar Transthyretin Imaging in Living Cells and in Caenorhabditis Elegans. J.Am.Chem.Soc. V. 137 7404 2015.
ISSN: ESSN 1520-5126
PubMed: 26051248
DOI: 10.1021/JACS.5B03042