Chlorine 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:

Fluorine

(F)

3 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 8 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 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 Chlorine with other atoms in the Cl 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:Cl201 b:21.4 occ:0.25 CL8 A:2WN201 0.0 21.4 0.2 CAE A:4B8202 1.7 21.9 0.2 C7 A:2WN201 1.7 19.6 0.2 CAG A:4B8202 2.6 20.4 0.2 CAN A:4B8202 2.6 21.8 0.2 C2 A:2WN201 2.6 20.3 0.2 C6 A:2WN201 2.7 20.2 0.2 OG A:SER117 2.8 22.4 0.5 O1 A:2WN201 3.0 21.0 0.2 OG A:SER117 3.0 19.6 0.5 OAA A:4B8202 3.1 23.6 0.2 O A:SER117 3.3 15.0 1.0 CB A:SER117 3.3 17.2 0.5 C A:SER117 3.3 12.6 1.0 CB A:SER117 3.4 18.8 0.5 N A:THR118 3.6 12.7 1.0 CA A:THR118 3.8 12.6 1.0 CA A:SER117 4.0 14.5 0.5 C A:THR118 4.0 12.7 1.0 CA A:SER117 4.0 14.7 0.5 CAQ A:4B8202 4.0 19.4 0.2 C3 A:2WN201 4.0 17.9 0.2 N A:THR119 4.0 10.9 1.0 CAF A:4B8202 4.0 21.0 0.2 C5 A:2WN201 4.1 18.8 0.2 CG2 A:THR119 4.2 15.0 1.0 N A:LEU110 4.2 11.0 1.0 CB A:LEU110 4.2 12.4 1.0 O A:ALA108 4.3 14.1 1.0 CB A:THR119 4.4 14.2 1.0 CAH A:4B8202 4.5 20.1 0.2 C4 A:2WN201 4.5 19.5 0.2 O A:THR118 4.6 14.0 1.0 CA A:ALA109 4.6 11.8 1.0 C A:ALA109 4.7 11.8 1.0 C A:ALA108 4.8 12.1 1.0 CA A:THR119 4.8 11.2 1.0 CA A:LEU110 4.9 10.8 1.0 N A:SER117 4.9 15.1 1.0 CAT A:4B8202 4.9 19.4 0.2 N A:ALA109 4.9 11.4 1.0

Chlorine binding site 2 out of 8 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 Chlorine with other atoms in the Cl 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 A:Cl201 b:13.6 occ:0.25 CL9 A:2WN201 0.0 13.6 0.2 CAF A:4B8202 1.7 21.0 0.2 C3 A:2WN201 1.7 17.9 0.2 CAH A:4B8202 2.7 20.1 0.2 C4 A:2WN201 2.7 19.5 0.2 C2 A:2WN201 2.8 20.3 0.2 CAN A:4B8202 2.8 21.8 0.2 OAA A:4B8202 2.9 23.6 0.2 O1 A:2WN201 2.9 21.0 0.2 CAQ A:4B8202 3.8 19.4 0.2 C5 A:2WN201 3.9 18.8 0.2 CD2 A:LEU110 3.9 17.1 1.0 CAE A:4B8202 3.9 21.9 0.2 C7 A:2WN201 4.0 19.6 0.2 CAG A:4B8202 4.5 20.4 0.2 C6 A:2WN201 4.5 20.2 0.2

Chlorine binding site 3 out of 8 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 Chlorine with other atoms in the Cl 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 A:Cl202 b:37.2 occ:0.25 CLAC A:4B8202 0.0 37.2 0.2 CAO A:4B8202 1.7 23.1 0.2 C17 A:2WN201 1.8 24.0 0.2 C18 A:2WN201 2.5 25.2 0.2 CAI A:4B8202 2.7 20.4 0.2 CAS A:4B8202 2.7 24.7 0.2 C16 A:2WN201 2.7 25.0 0.2 O21 A:2WN201 2.8 31.0 0.2 OAB A:4B8202 2.9 31.1 0.2 C19 A:2WN201 3.7 24.5 0.2 C15 A:2WN201 3.8 21.6 0.2 CAR A:4B8202 3.9 20.0 0.2 CAP A:4B8202 4.0 23.4 0.2 S22 A:2WN201 4.2 33.0 0.2 C20 A:2WN201 4.2 23.2 0.2 NZ A:4AK15 4.5 25.9 0.5 O23 A:2WN201 4.5 34.6 0.2 CAJ A:4B8202 4.5 19.6 0.2 F26 A:2WN201 4.8 32.0 0.2 CE A:4AK15 4.8 24.6 0.5 C12 A:2WN201 4.9 22.5 0.2 CAU A:4B8202 5.0 21.3 0.2

Chlorine binding site 4 out of 8 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 Chlorine with other atoms in the Cl binding site number 4 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:Cl202 b:32.7 occ:0.25 CLAD A:4B8202 0.0 32.7 0.2 CAP A:4B8202 1.7 23.4 0.2 O25 A:2WN201 1.8 35.5 0.2 C19 A:2WN201 2.1 24.5 0.2 S22 A:2WN201 2.6 33.0 0.2 CAS A:4B8202 2.7 24.7 0.2 CAJ A:4B8202 2.7 19.6 0.2 O23 A:2WN201 2.8 34.6 0.2 C20 A:2WN201 2.9 23.2 0.2 C18 A:2WN201 2.9 25.2 0.2 OAB A:4B8202 2.9 31.1 0.2 NZ A:4AK15 3.0 25.9 0.5 O21 A:2WN201 3.2 31.0 0.2 CD A:4AK15 3.8 21.9 0.5 F26 A:2WN201 3.8 32.0 0.2 CE A:4AK15 3.9 22.2 0.5 CAR A:4B8202 4.0 20.0 0.2 C15 A:2WN201 4.0 21.6 0.2 CAO A:4B8202 4.0 23.1 0.2 C17 A:2WN201 4.1 24.0 0.2 CD A:4AK15 4.1 24.4 0.5 CE A:4AK15 4.2 24.6 0.5 OE2 A:GLU54 4.2 39.1 1.0 C16 A:2WN201 4.5 25.0 0.2 CAI A:4B8202 4.5 20.4 0.2 NZ A:4AK15 5.0 28.3 0.5

Chlorine binding site 5 out of 8 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 Chlorine with other atoms in the Cl binding site number 5 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:Cl201 b:21.9 occ:0.25 CL8 B:2WN201 0.0 21.9 0.2 C20 B:2WN201 0.9 20.4 0.2 C19 B:2WN201 1.4 19.5 0.2 C7 B:2WN201 1.7 23.4 0.2 C15 B:2WN201 2.1 20.1 0.2 C18 B:2WN201 2.6 21.8 0.2 C6 B:2WN201 2.7 22.8 0.2 C2 B:2WN201 2.8 21.0 0.2 OG B:SER117 2.9 22.2 0.5 O1 B:2WN201 3.0 19.2 0.2 C16 B:2WN201 3.1 18.0 0.2 C12 B:2WN201 3.1 20.0 0.2 C17 B:2WN201 3.2 20.8 0.2 O11 B:2WN201 3.2 21.3 0.2 OG B:SER117 3.3 10.0 0.1 C B:THR118 3.5 13.0 1.0 N B:THR119 3.5 13.1 1.0 N B:THR118 3.5 13.0 1.0 CA B:THR118 3.5 12.9 1.0 C B:SER117 3.5 12.7 1.0 CB B:SER117 3.6 19.1 0.5 O B:SER117 3.7 15.0 1.0 O21 B:2WN201 3.7 26.6 0.2 CB B:SER117 3.7 17.6 0.4 CB B:SER117 3.8 11.1 0.1 C5 B:2WN201 3.9 20.7 0.2 CG2 B:THR119 4.0 18.9 1.0 CB B:THR119 4.0 18.2 1.0 C3 B:2WN201 4.0 24.6 0.2 O B:THR118 4.1 13.7 1.0 N13 B:2WN201 4.2 19.7 0.2 CA B:SER117 4.2 15.4 0.5 O B:ALA108 4.3 13.7 1.0 CA B:SER117 4.3 15.0 0.4 CA B:SER117 4.3 13.3 0.1 CA B:THR119 4.3 14.4 1.0 OG A:SER115 4.4 21.6 0.5 C10 B:2WN201 4.4 19.7 0.2 C4 B:2WN201 4.5 23.6 0.2 CB B:LEU110 4.6 16.1 1.0 F26 B:2WN201 4.6 25.1 0.2 N B:LEU110 4.7 13.6 1.0 S22 B:2WN201 4.8 28.8 0.2 C B:ALA108 4.8 12.3 1.0 N14 B:2WN201 4.9 20.9 0.2 OG B:SER117 5.0 19.3 0.4

Chlorine binding site 6 out of 8 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 Chlorine with other atoms in the Cl binding site number 6 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:Cl201 b:23.9 occ:0.25 CL8 B:2WN201 0.0 23.9 0.2 C20 B:2WN201 0.9 22.2 0.2 C19 B:2WN201 1.4 21.9 0.2 C7 B:2WN201 1.7 17.0 0.2 C15 B:2WN201 2.2 20.8 0.2 C18 B:2WN201 2.7 24.0 0.2 C6 B:2WN201 2.7 15.9 0.2 C2 B:2WN201 2.7 18.5 0.2 C12 B:2WN201 3.0 23.0 0.2 O1 B:2WN201 3.0 21.3 0.2 C16 B:2WN201 3.2 23.3 0.2 O11 B:2WN201 3.3 21.8 0.2 C17 B:2WN201 3.4 23.8 0.2 O21 B:2WN201 3.7 28.4 0.2 F26 B:2WN201 3.7 34.3 0.2 CB B:ALA108 3.8 16.0 1.0 C5 B:2WN201 3.9 17.5 0.2 C3 B:2WN201 4.0 16.8 0.2 CG2 B:VAL121 4.0 19.4 1.0 S22 B:2WN201 4.1 30.6 0.2 O23 B:2WN201 4.1 34.2 0.2 CG2 B:THR106 4.2 22.9 1.0 N13 B:2WN201 4.3 23.4 0.2 C4 B:2WN201 4.5 16.0 0.2 C10 B:2WN201 4.5 22.1 0.2 CD B:4AK15 4.6 23.2 0.5

Chlorine binding site 7 out of 8 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 Chlorine with other atoms in the Cl binding site number 7 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:Cl201 b:32.3 occ:0.25 CL9 B:2WN201 0.0 32.3 0.2 C3 B:2WN201 1.7 24.6 0.2 N13 B:2WN201 2.4 19.7 0.2 C2 B:2WN201 2.6 21.0 0.2 C16 B:2WN201 2.6 18.0 0.2 C4 B:2WN201 2.7 23.6 0.2 O1 B:2WN201 2.9 19.2 0.2 C12 B:2WN201 3.0 20.0 0.2 C15 B:2WN201 3.3 20.1 0.2 N14 B:2WN201 3.4 20.9 0.2 C17 B:2WN201 3.8 20.8 0.2 C7 B:2WN201 4.0 23.4 0.2 C5 B:2WN201 4.0 20.7 0.2 CD2 B:LEU110 4.1 22.6 1.0 O11 B:2WN201 4.3 21.3 0.2 C10 B:2WN201 4.4 19.7 0.2 C6 B:2WN201 4.5 22.8 0.2 C20 B:2WN201 4.7 20.4 0.2 C18 B:2WN201 5.0 21.8 0.2

Chlorine binding site 8 out of 8 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 Chlorine with other atoms in the Cl binding site number 8 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:Cl201 b:22.3 occ:0.25 CL9 B:2WN201 0.0 22.3 0.2 C3 B:2WN201 1.7 16.8 0.2 N13 B:2WN201 2.4 23.4 0.2 C16 B:2WN201 2.4 23.3 0.2 C2 B:2WN201 2.7 18.5 0.2 C4 B:2WN201 2.7 16.0 0.2 O1 B:2WN201 2.8 21.3 0.2 C12 B:2WN201 3.2 23.0 0.2 C15 B:2WN201 3.2 20.8 0.2 N14 B:2WN201 3.4 24.6 0.2 C17 B:2WN201 3.5 23.8 0.2 NZ B:4AK15 3.8 24.4 0.5 C7 B:2WN201 4.0 17.0 0.2 C5 B:2WN201 4.1 17.5 0.2 CD1 B:LEU17 4.1 20.5 1.0 O11 B:2WN201 4.3 21.8 0.2 C10 B:2WN201 4.4 22.1 0.2 CE B:4AK15 4.4 24.1 0.5 C6 B:2WN201 4.5 15.9 0.2 CE B:4AK15 4.6 27.6 0.5 C20 B:2WN201 4.6 22.2 0.2 O4 B:4AK15 4.6 43.7 0.5 C18 B:2WN201 4.8 24.0 0.2

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