Fluorine in PDB 5lo0: HSP90 with Indazole Derivative

The structure of HSP90 with Indazole Derivative, PDB code: 5lo0 was solved by U.Graedler, M.Amaral, D.Schuetz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.56 / 2.30
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.593, 91.130, 98.671, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 22.7

The binding sites of Fluorine atom in the HSP90 with Indazole Derivative (pdb code 5lo0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the HSP90 with Indazole Derivative, PDB code: 5lo0:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the HSP90 with Indazole Derivative


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of HSP90 with Indazole Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:85.3 occ:1.00 F12 A:70N301 0.0 85.3 1.0 C5 A:70N301 1.3 83.3 1.0 C6 A:70N301 2.3 83.5 1.0 C4 A:70N301 2.4 79.0 1.0 F13 A:70N301 2.6 84.5 1.0 OD1 A:ASP102 3.1 82.8 1.0 CB A:ASP102 3.1 66.7 1.0 CB A:ASN106 3.3 77.4 1.0 CA A:ASP102 3.4 65.7 1.0 N A:LEU107 3.4 75.3 1.0 CG A:ASP102 3.4 79.5 1.0 CG A:LEU107 3.4 72.1 1.0 O A:ASP102 3.4 65.8 1.0 CD2 A:LEU107 3.5 72.9 1.0 C7 A:70N301 3.6 81.7 1.0 C3 A:70N301 3.6 73.7 1.0 C A:ASP102 3.7 67.2 1.0 C A:ASN106 3.7 81.5 1.0 CA A:LEU107 3.9 73.1 1.0 C8 A:70N301 4.1 80.3 1.0 CA A:ASN106 4.1 78.7 1.0 CB A:LEU107 4.1 69.5 1.0 OD2 A:ASP102 4.4 84.1 1.0 O A:ASN106 4.4 82.9 1.0 ND2 A:ASN106 4.4 75.2 1.0 CG A:ASN106 4.5 85.5 1.0 CD1 A:LEU107 4.5 69.5 1.0 CD1 A:ILE110 4.7 93.1 1.0 N A:ASP102 4.7 68.1 1.0 C2 A:70N301 4.8 60.6 1.0 N A:LEU103 4.9 63.1 1.0 N A:ASN106 4.9 78.2 1.0

Fluorine binding site 2 out of 2 in the HSP90 with Indazole Derivative


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of HSP90 with Indazole Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:84.5 occ:1.00 F13 A:70N301 0.0 84.5 1.0 C6 A:70N301 1.3 83.5 1.0 C5 A:70N301 2.3 83.3 1.0 C7 A:70N301 2.4 81.7 1.0 F12 A:70N301 2.6 85.3 1.0 OD1 A:ASP102 3.1 82.8 1.0 CB A:ASN106 3.3 77.4 1.0 C4 A:70N301 3.6 79.0 1.0 C8 A:70N301 3.6 80.3 1.0 ND2 A:ASN106 4.0 75.2 1.0 CG A:ASN106 4.1 85.5 1.0 C3 A:70N301 4.1 73.7 1.0 CG A:ASP102 4.1 79.5 1.0 CA A:ASN106 4.5 78.7 1.0 C A:ASN106 4.5 81.5 1.0 CD1 A:ILE110 4.7 93.1 1.0 O A:ASN106 4.7 82.9 1.0 CB A:ASP102 4.8 66.7 1.0 O11 A:70N301 4.8 87.5 1.0 CG2 A:ILE110 4.8 97.1 1.0 OD2 A:ASP102 4.9 84.1 1.0 N A:LEU107 4.9 75.3 1.0 S9 A:70N301 5.0 84.0 1.0 CA A:ASP102 5.0 65.7 1.0

D.A.Schuetz, L.Richter, M.Amaral, M.Grandits, U.Gradler, D.Musil, H.P.Buchstaller, H.M.Eggenweiler, M.Frech, G.F.Ecker. Ligand Desolvation Steers on-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (HSP90) Inhibitors. J. Med. Chem. V. 61 4397 2018.
ISSN: ISSN 1520-4804
PubMed: 29701469
DOI: 10.1021/ACS.JMEDCHEM.8B00080