Chlorine in PDB 4ydm: High Resolution Crystal Structure of Human Transthyretin Bound to Ligand and Conjugates of 3-(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 3-(5-(3,5-Dichloro-4-Hydroxyphenyl)-1,3,4- Oxadiazol-2-Yl)Phenyl Fluorosulfate, PDB code: 4ydm 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)	63.54 / 1.25
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.709, 85.420, 63.537, 90.00, 90.00, 90.00
R / Rfree (%)	14.6 / 17.2

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

Chlorine binding site 1 out of 4 in the High Resolution Crystal Structure of Human Transthyretin Bound to Ligand and Conjugates of 3-(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 3-(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:19.8 occ:0.50 CLAC A:4AJ201 0.0 19.8 0.5 CAO A:4AJ201 1.7 17.3 0.5 CAS A:4AJ201 2.7 20.0 0.5 CAI A:4AJ201 2.7 20.3 0.5 OAB A:4AJ201 2.9 19.9 0.5 CD2 A:LEU110 3.9 16.1 1.0 CAP A:4AJ201 4.0 17.2 0.5 CAR A:4AJ201 4.1 21.2 0.5 CAJ A:4AJ201 4.6 20.1 0.5

Chlorine binding site 2 out of 4 in the High Resolution Crystal Structure of Human Transthyretin Bound to Ligand and Conjugates of 3-(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 3-(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:19.0 occ:0.50 CLAD A:4AJ201 0.0 19.0 0.5 CAP A:4AJ201 1.7 17.2 0.5 CAJ A:4AJ201 2.6 20.1 0.5 CAS A:4AJ201 2.7 20.0 0.5 OAB A:4AJ201 3.0 19.9 0.5 OG A:SER117 3.3 19.3 0.5 O A:SER117 3.5 12.4 1.0 OG A:SER117 3.5 8.5 0.2 C A:SER117 3.5 11.2 1.0 CA A:THR118 3.6 10.9 1.0 N A:THR118 3.6 10.8 1.0 C A:THR118 3.7 11.2 1.0 N A:THR119 3.7 10.9 1.0 CB A:SER117 3.7 16.5 0.5 CB A:SER117 3.8 15.0 0.2 CB A:SER117 3.9 10.9 0.2 CAR A:4AJ201 3.9 21.2 0.5 CG2 A:THR119 4.0 13.7 1.0 CAO A:4AJ201 4.0 17.3 0.5 O A:ALA108 4.1 12.5 1.0 CB A:THR119 4.2 13.5 1.0 N A:LEU110 4.2 10.7 1.0 CA A:SER117 4.3 12.9 0.5 CA A:SER117 4.3 13.0 0.2 CA A:SER117 4.3 11.8 0.2 CB A:LEU110 4.3 12.4 1.0 O A:THR118 4.4 12.7 1.0 CA A:ALA109 4.4 11.3 1.0 C A:ALA108 4.5 11.2 1.0 CAI A:4AJ201 4.5 20.3 0.5 CA A:THR119 4.5 10.9 1.0 C A:ALA109 4.6 11.1 1.0 N A:ALA109 4.7 11.3 1.0 CB A:ALA108 4.8 14.0 1.0 CAU A:4AJ201 5.0 22.8 0.5 CA A:LEU110 5.0 10.5 1.0

Chlorine binding site 3 out of 4 in the High Resolution Crystal Structure of Human Transthyretin Bound to Ligand and Conjugates of 3-(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 3-(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:29.8 occ:0.50 CLAC B:4AJ201 0.0 29.8 0.5 CAO B:4AJ201 1.7 25.5 0.5 OG B:SER117 2.4 18.8 0.5 CAS B:4AJ201 2.6 17.9 0.5 CAI B:4AJ201 2.7 21.2 0.5 OG B:SER117 2.8 5.9 0.1 OAB B:4AJ201 2.9 22.6 0.5 CB B:SER117 3.1 16.2 0.5 CB B:SER117 3.1 15.8 0.4 CB B:SER117 3.2 8.2 0.1 C B:SER117 3.2 10.8 1.0 N B:THR118 3.3 11.1 1.0 O B:SER117 3.4 13.1 1.0 CA B:THR118 3.6 10.6 1.0 CA B:SER117 3.7 13.0 0.5 CA B:SER117 3.7 11.1 0.1 CA B:SER117 3.8 13.2 0.4 C B:THR118 3.8 11.0 1.0 CAP B:4AJ201 4.0 14.4 0.5 CAR B:4AJ201 4.0 19.1 0.5 N B:THR119 4.0 11.5 1.0 O B:THR118 4.2 12.0 1.0 CB B:LEU110 4.3 12.4 1.0 OG B:SER117 4.4 20.9 0.4 N B:LEU110 4.5 11.1 1.0 CAJ B:4AJ201 4.5 17.1 0.5 CB B:THR119 4.5 13.2 1.0 CG2 B:THR119 4.5 14.0 1.0 O B:HOH305 4.5 41.7 0.5 O B:ALA108 4.7 11.6 1.0 OG A:SER115 4.7 19.7 1.0 N B:SER117 4.8 14.5 1.0 CA B:THR119 4.9 11.6 1.0 O A:HOH308 4.9 93.1 1.0

Chlorine binding site 4 out of 4 in the High Resolution Crystal Structure of Human Transthyretin Bound to Ligand and Conjugates of 3-(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 3-(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:14.8 occ:0.50 CLAD B:4AJ201 0.0 14.8 0.5 CAP B:4AJ201 1.7 14.4 0.5 CAJ B:4AJ201 2.7 17.1 0.5 CAS B:4AJ201 2.8 17.9 0.5 OAB B:4AJ201 2.9 22.6 0.5 CD2 B:LEU110 3.9 16.4 1.0 CAR B:4AJ201 4.0 19.1 0.5 CAO B:4AJ201 4.0 25.5 0.5 CAI B:4AJ201 4.5 21.2 0.5

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