Fluorine in PDB 6uqd: Co-Complex of S. Pyogenes 10782 Streptopain Bound with A Sufex-Based Optimized Small Molecule Inhibitor

All present enzymatic activity of Co-Complex of S. Pyogenes 10782 Streptopain Bound with A Sufex-Based Optimized Small Molecule Inhibitor:
3.4.22.10;

The structure of Co-Complex of S. Pyogenes 10782 Streptopain Bound with A Sufex-Based Optimized Small Molecule Inhibitor, PDB code: 6uqd was solved by D.W.Wolan, J.L.Woehl, S.Kitamura, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.07 / 2.02
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.624, 115.516, 50.265, 90.00, 112.58, 90.00
R / Rfree (%)	21.5 / 25.7

The binding sites of Fluorine atom in the Co-Complex of S. Pyogenes 10782 Streptopain Bound with A Sufex-Based Optimized Small Molecule Inhibitor (pdb code 6uqd). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Co-Complex of S. Pyogenes 10782 Streptopain Bound with A Sufex-Based Optimized Small Molecule Inhibitor, PDB code: 6uqd:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Co-Complex of S. Pyogenes 10782 Streptopain Bound with A Sufex-Based Optimized Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Co-Complex of S. Pyogenes 10782 Streptopain Bound with A Sufex-Based Optimized Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:48.3 occ:1.00 F11 A:QF4501 0.0 48.3 1.0 S10 A:QF4501 1.6 45.6 1.0 O21 A:QF4501 2.4 44.5 1.0 N09 A:QF4501 2.7 42.2 1.0 N12 A:QF4501 2.9 40.8 1.0 C08 A:QF4501 3.0 36.7 1.0 C22 A:QF4501 3.1 34.2 1.0 C20 A:QF4501 3.5 38.9 1.0 C13 A:QF4501 3.9 39.7 1.0 C19 A:QF4501 4.1 38.2 1.0 C07 A:QF4501 4.1 32.7 1.0 C23 A:QF4501 4.1 31.7 1.0 C14 A:QF4501 4.6 39.0 1.0 O A:HOH751 4.7 7.6 1.0 C06 A:QF4501 5.0 29.8 1.0 C24 A:QF4501 5.0 29.5 1.0

Fluorine binding site 2 out of 2 in the Co-Complex of S. Pyogenes 10782 Streptopain Bound with A Sufex-Based Optimized Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Co-Complex of S. Pyogenes 10782 Streptopain Bound with A Sufex-Based Optimized Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:41.9 occ:1.00 F11 B:QF4501 0.0 41.9 1.0 S10 B:QF4501 1.5 42.4 1.0 N09 B:QF4501 2.2 41.6 1.0 O21 B:QF4501 2.4 33.8 1.0 N12 B:QF4501 2.5 43.2 1.0 C13 B:QF4501 3.1 44.2 1.0 O B:HOH764 3.2 34.0 1.0 C08 B:QF4501 3.6 37.5 1.0 O B:HOH735 3.7 34.7 1.0 C20 B:QF4501 3.9 43.9 1.0 C07 B:QF4501 4.3 35.0 1.0 C14 B:QF4501 4.3 43.0 1.0 CA B:GLY338 4.4 18.4 1.0 N B:GLY339 4.4 23.2 1.0 C22 B:QF4501 4.5 35.7 1.0 C15 B:QF4501 4.7 41.1 1.0 C19 B:QF4501 4.9 43.2 1.0 C B:GLY338 4.9 20.6 1.0

S.Kitamura, Q.Zheng, J.L.Woehl, A.Solania, E.Chen, N.Dillon, M.V.Hull, M.Kotaniguchi, J.R.Cappiello, S.Kitamura, V.Nizet, K.B.Sharpless, D.W.Wolan. Sulfur(VI) Fluoride Exchange (Sufex)-Enabled High-Throughput Medicinal Chemistry. J.Am.Chem.Soc. V. 142 10899 2020.
ISSN: ESSN 1520-5126
PubMed: 32479075
DOI: 10.1021/JACS.9B13652