Chlorine in PDB 6x48: Sortilin-Progranulin Interaction with Compound 17

The structure of Sortilin-Progranulin Interaction with Compound 17, PDB code: 6x48 was solved by G.Parthasarathy, S.M.Soisson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.63 / 2.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	162.350, 78.490, 111.220, 90.00, 127.23, 90.00
R / Rfree (%)	19.3 / 25.2

The binding sites of Chlorine atom in the Sortilin-Progranulin Interaction with Compound 17 (pdb code 6x48). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Sortilin-Progranulin Interaction with Compound 17, PDB code: 6x48:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Sortilin-Progranulin Interaction with Compound 17


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Sortilin-Progranulin Interaction with Compound 17 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl808 b:0.3 occ:1.00 CL1 A:UP4808 0.0 0.3 1.0 C11 A:UP4808 1.7 0.5 1.0 C12 A:UP4808 2.7 0.1 1.0 C10 A:UP4808 2.7 0.2 1.0 O A:HOH921 3.9 53.9 1.0 C13 A:UP4808 4.0 93.5 1.0 C A:UP4808 4.0 95.5 1.0 C14 A:UP4808 4.5 93.0 1.0

Chlorine binding site 2 out of 2 in the Sortilin-Progranulin Interaction with Compound 17


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Sortilin-Progranulin Interaction with Compound 17 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl808 b:91.3 occ:1.00 CL A:UP4808 0.0 91.3 1.0 C13 A:UP4808 1.7 93.5 1.0 C12 A:UP4808 2.7 0.1 1.0 C14 A:UP4808 2.7 93.0 1.0 OH A:TYR362 3.1 70.1 1.0 CA A:GLY366 3.5 95.4 1.0 CE2 A:PHE317 3.5 71.0 1.0 CD2 A:PHE317 3.5 68.3 1.0 CZ A:TYR362 3.6 71.9 1.0 CE1 A:TYR362 3.6 64.8 1.0 OG A:SER319 3.7 72.1 1.0 CB A:SER319 3.8 64.6 1.0 C11 A:UP4808 3.9 0.5 1.0 N A:GLY366 4.0 96.3 1.0 C A:UP4808 4.0 95.5 1.0 O A:THR365 4.0 0.1 1.0 C A:THR365 4.2 0.4 1.0 OG1 A:THR365 4.3 0.0 1.0 CZ A:PHE317 4.3 69.1 1.0 CG A:PHE317 4.4 67.5 1.0 C10 A:UP4808 4.5 0.2 1.0 O A:TYR318 4.5 68.9 1.0 CE2 A:TYR362 4.6 67.4 1.0 CA A:SER319 4.7 62.9 1.0 CD1 A:TYR362 4.7 66.3 1.0 C A:GLY366 4.8 97.0 1.0

S.J.Stachel, A.T.Ginnetti, S.A.Johnson, P.Cramer, Y.Wang, M.Bukhtiyarova, D.Krosky, C.Stump, D.M.Hurzy, K.A.Schlegel, A.J.Cooke, S.Allen, G.O'donnell, M.Ziebell, G.Parthasarathy, K.L.Getty, T.Ho, Y.Ou, A.Jovanovska, S.S.Carroll, M.Pausch, K.Lumb, S.D.Mosser, B.Voleti, D.J.Klein, S.M.Soisson, C.Zerbinatti, P.J.Coleman. Identification of Potent Inhibitors of the Sortilin-Progranulin Interaction. Bioorg.Med.Chem.Lett. V. 30 27403 2020.
ISSN: ESSN 1464-3405
PubMed: 32738972
DOI: 10.1016/J.BMCL.2020.127403