Fluorine in PDB 6u98: HSP90A Ntd K58R Bound Reversibly to Sulfonyl Fluoride 6

The structure of HSP90A Ntd K58R Bound Reversibly to Sulfonyl Fluoride 6, PDB code: 6u98 was solved by A.Cuesta, X.Wan, J.Taunton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	67.01 / 1.50
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.590, 91.065, 98.946, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 20.5

The structure of HSP90A Ntd K58R Bound Reversibly to Sulfonyl Fluoride 6 also contains other interesting chemical elements:

Potassium	(K)	1 atom
Iodine	(I)	1 atom
Sodium	(Na)	1 atom

The binding sites of Fluorine atom in the HSP90A Ntd K58R Bound Reversibly to Sulfonyl Fluoride 6 (pdb code 6u98). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the HSP90A Ntd K58R Bound Reversibly to Sulfonyl Fluoride 6, PDB code: 6u98:

Fluorine binding site 1 out of 1 in the HSP90A Ntd K58R Bound Reversibly to Sulfonyl Fluoride 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of HSP90A Ntd K58R Bound Reversibly to Sulfonyl Fluoride 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:59.8 occ:1.00 F A:Q2D301 0.0 59.8 1.0 S1 A:Q2D301 1.6 82.5 1.0 O2 A:Q2D301 2.4 63.5 1.0 O3 A:Q2D301 2.4 66.8 1.0 O A:HOH407 2.5 40.8 0.7 H24 A:Q2D301 2.5 68.3 1.0 C23 A:Q2D301 2.6 60.3 1.0 C24 A:Q2D301 2.9 57.0 1.0 O A:ILE110 3.3 45.7 1.0 O A:PHE134 3.6 28.3 1.0 CA A:ALA111 3.8 36.6 1.0 C22 A:Q2D301 3.8 47.2 1.0 C A:ILE110 4.0 41.7 1.0 CA A:GLY135 4.1 27.4 1.0 H22 A:Q2D301 4.2 56.6 1.0 N A:GLY114 4.2 37.0 1.0 N A:ALA111 4.2 38.4 1.0 CA A:GLY114 4.3 29.3 1.0 C19 A:Q2D301 4.3 53.8 1.0 O A:GLY135 4.4 28.0 1.0 C A:GLY135 4.4 25.7 1.0 CG1 A:ILE110 4.5 52.3 1.0 C A:ALA111 4.5 36.4 1.0 C A:PHE134 4.5 25.7 1.0 O A:HOH425 4.5 46.3 0.8 O A:ALA111 4.6 33.8 1.0 CB A:ALA111 4.6 33.3 1.0 CG2 A:ILE110 4.7 47.8 1.0 CG1 A:VAL136 4.8 25.4 1.0 N A:GLY135 4.8 23.8 1.0 H182 A:Q2D301 4.8 54.3 1.0 O A:HOH421 4.9 45.4 1.0 OG A:SER113 4.9 49.5 1.0 C21 A:Q2D301 5.0 50.0 1.0

A.Cuesta, X.Wan, A.L.Burlingame, J.Taunton. Ligand Conformational Bias Drives Enantioselective Modification of A Surface-Exposed Lysine on HSP90. J.Am.Chem.Soc. 2020.
ISSN: ESSN 1520-5126
PubMed: 32009391
DOI: 10.1021/JACS.9B09684