Iodine in PDB 6u99: HSP90A Ntd Covalently Bound to Sulfonyl Fluoride Probe 1 at K58

The structure of HSP90A Ntd Covalently Bound to Sulfonyl Fluoride Probe 1 at K58, PDB code: 6u99 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)	55.29 / 1.60
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.700, 91.530, 98.850, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 20.4

The binding sites of Iodine atom in the HSP90A Ntd Covalently Bound to Sulfonyl Fluoride Probe 1 at K58 (pdb code 6u99). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the HSP90A Ntd Covalently Bound to Sulfonyl Fluoride Probe 1 at K58, PDB code: 6u99:

Iodine binding site 1 out of 1 in the HSP90A Ntd Covalently Bound to Sulfonyl Fluoride Probe 1 at K58


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of HSP90A Ntd Covalently Bound to Sulfonyl Fluoride Probe 1 at K58 within 5.0Å range: probe atom residue distance (Å) B Occ A:I301 b:86.7 occ:1.00 I A:Q2J301 0.0 86.7 1.0 C20 A:Q2J301 2.1 17.4 1.0 C19 A:Q2J301 3.0 16.0 1.0 H19 A:Q2J301 3.1 19.2 1.0 C5 A:Q2J301 3.2 18.8 1.0 O A:HOH530 3.3 22.6 1.0 S A:Q2J301 3.6 16.0 1.0 O A:GLY135 3.7 25.1 1.0 O A:HOH582 3.8 35.4 1.0 H61 A:Q2J301 3.9 16.3 1.0 CE2 A:TYR139 4.2 19.7 1.0 CB A:PHE138 4.3 13.4 1.0 C18 A:Q2J301 4.3 17.6 1.0 C16 A:Q2J301 4.5 16.5 1.0 OH A:TYR139 4.6 23.0 1.0 CZ A:TYR139 4.7 19.3 1.0 CD2 A:LEU107 4.7 21.0 1.0 O A:HOH588 4.7 37.8 1.0 CA A:VAL136 4.8 16.6 1.0 C A:GLY135 4.9 20.9 1.0 CD2 A:TYR139 4.9 16.5 1.0 C17 A:Q2J301 5.0 19.1 1.0 CB A:LEU107 5.0 18.7 1.0 C6 A:Q2J301 5.0 13.6 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