Fluorine in PDB 6nuq: STAT3 Core in Complex with Compound SI109

The structure of STAT3 Core in Complex with Compound SI109, PDB code: 6nuq was solved by J.L.Meagher, J.A.Stuckey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.62 / 3.15
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	84.187, 84.187, 206.367, 90.00, 90.00, 90.00
R / Rfree (%)	23.3 / 26

The binding sites of Fluorine atom in the STAT3 Core in Complex with Compound SI109 (pdb code 6nuq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the STAT3 Core in Complex with Compound SI109, PDB code: 6nuq:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the STAT3 Core in Complex with Compound SI109


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of STAT3 Core in Complex with Compound SI109 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:99.4 occ:1.00 F1 A:KQV701 0.0 99.4 1.0 C A:KQV701 1.4 98.6 1.0 F A:KQV701 2.1 99.6 1.0 C1 A:KQV701 2.4 96.6 1.0 P A:KQV701 2.7 98.9 1.0 O A:KQV701 3.1 98.0 1.0 C2 A:KQV701 3.1 95.8 1.0 O2 A:KQV701 3.3 99.7 1.0 CG A:PRO639 3.3 99.6 1.0 C39 A:KQV701 3.4 95.5 1.0 CA A:SER611 3.6 88.5 1.0 CB A:SER611 3.6 92.4 1.0 OG A:SER611 3.6 0.1 1.0 CG2 A:THR620 3.6 0.4 1.0 O1 A:KQV701 3.9 99.2 1.0 NH2 A:ARG609 4.0 0.5 1.0 CD A:PRO639 4.0 95.2 1.0 CB A:THR620 4.3 0.1 1.0 C3 A:KQV701 4.4 94.8 1.0 CB A:PRO639 4.4 95.2 1.0 N A:SER611 4.4 88.6 1.0 CZ A:ARG609 4.5 0.2 1.0 N A:GLU612 4.5 88.3 1.0 C38 A:KQV701 4.6 94.5 1.0 C A:SER611 4.6 91.8 1.0 NH1 A:ARG609 4.7 0.0 1.0 OG1 A:THR620 4.7 0.0 1.0 O A:PHE610 4.9 91.6 1.0 O A:VAL637 4.9 0.6 1.0 C4 A:KQV701 4.9 94.4 1.0 N A:PRO639 5.0 94.0 1.0 C A:PHE610 5.0 91.8 1.0

Fluorine binding site 2 out of 2 in the STAT3 Core in Complex with Compound SI109


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of STAT3 Core in Complex with Compound SI109 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:99.6 occ:1.00 F A:KQV701 0.0 99.6 1.0 C A:KQV701 1.3 98.6 1.0 F1 A:KQV701 2.1 99.4 1.0 C1 A:KQV701 2.4 96.6 1.0 NH2 A:ARG609 2.6 0.5 1.0 C2 A:KQV701 2.7 95.8 1.0 P A:KQV701 2.7 98.9 1.0 O2 A:KQV701 3.1 99.7 1.0 O1 A:KQV701 3.3 99.2 1.0 CZ A:ARG609 3.6 0.2 1.0 C39 A:KQV701 3.6 95.5 1.0 O A:KQV701 3.9 98.0 1.0 C3 A:KQV701 4.0 94.8 1.0 NH1 A:ARG609 4.3 0.0 1.0 CG2 A:THR620 4.3 0.4 1.0 CB A:SER636 4.4 0.2 1.0 OG A:SER636 4.4 0.3 1.0 NE A:ARG609 4.4 0.7 1.0 C38 A:KQV701 4.8 94.5 1.0 C4 A:KQV701 4.9 94.4 1.0

L.Bai, H.Zhou, R.Xu, Y.Zhao, K.Chinnaswamy, D.Mceachern, J.Chen, C.Y.Yang, Z.Liu, M.Wang, L.Liu, H.Jiang, B.Wen, P.Kumar, J.L.Meagher, D.Sun, J.A.Stuckey, S.Wang. A Potent and Selective Small-Molecule Degrader of STAT3 Achieves Complete Tumor Regression in Vivo. Cancer Cell V. 36 498 2019.
ISSN: ISSN 1535-6108
PubMed: 31715132
DOI: 10.1016/J.CCELL.2019.10.002