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

Protein crystallography data

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

Other elements in 6u98:

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

Fluorine (F) 1 atom
Potassium (K) 1 atom
Sodium (Na) 1 atom

Iodine Binding Sites:

The binding sites of Iodine 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 Iodine atom.
In total only one binding site of Iodine was determined in the HSP90A Ntd K58R Bound Reversibly to Sulfonyl Fluoride 6, PDB code: 6u98:

Iodine binding site 1 out of 1 in 6u98

Go back to Iodine Binding Sites List in 6u98
Iodine 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 Iodine with other atoms in the I 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:I301

b:28.3
occ:1.00
I A:Q2D301 0.0 28.3 1.0
C10 A:Q2D301 2.1 21.5 1.0
C9 A:Q2D301 3.1 22.3 1.0
H9 A:Q2D301 3.1 26.8 1.0
C5 A:Q2D301 3.2 22.5 1.0
H171 A:Q2D301 3.2 35.8 1.0
S A:Q2D301 3.5 19.4 1.0
O A:HOH543 3.6 21.5 1.0
O A:GLY135 3.6 28.0 1.0
H122 A:Q2D301 4.0 27.1 1.0
O A:HOH472 4.1 28.3 0.9
CE2 A:TYR139 4.1 21.0 1.0
H13 A:Q2D301 4.2 29.6 1.0
CB A:PHE138 4.2 18.3 1.0
C17 A:Q2D301 4.3 29.8 1.0
C8 A:Q2D301 4.4 22.5 1.0
H182 A:Q2D301 4.5 54.3 1.0
C6 A:Q2D301 4.5 20.1 1.0
CA A:VAL136 4.5 21.5 1.0
C13 A:Q2D301 4.6 24.6 1.0
OH A:TYR139 4.7 23.1 1.0
C A:GLY135 4.7 25.7 1.0
C12 A:Q2D301 4.8 22.6 1.0
CZ A:TYR139 4.8 19.4 1.0
CD2 A:TYR139 4.9 19.0 1.0
N5 A:Q2D301 4.9 35.1 1.0
H172 A:Q2D301 4.9 35.8 1.0
CG A:PHE138 5.0 16.5 1.0
CB A:ALA111 5.0 33.3 1.0
C7 A:Q2D301 5.0 20.9 1.0

Reference:

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
Page generated: Sun Dec 13 19:49:45 2020

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