Fluorine in PDB 7ty3: Crystal Structure of SETD2 Bound to An Indole-Based Inhibitor

All present enzymatic activity of Crystal Structure of SETD2 Bound to An Indole-Based Inhibitor:
2.1.1.359;

The structure of Crystal Structure of SETD2 Bound to An Indole-Based Inhibitor, PDB code: 7ty3 was solved by N.A.Farrow, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.13 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.092, 76.702, 75.461, 90, 90, 90
R / Rfree (%)	21.4 / 27

The structure of Crystal Structure of SETD2 Bound to An Indole-Based Inhibitor also contains other interesting chemical elements:

Zinc

(Zn)

3 atoms

The binding sites of Fluorine atom in the Crystal Structure of SETD2 Bound to An Indole-Based Inhibitor (pdb code 7ty3). 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 Crystal Structure of SETD2 Bound to An Indole-Based Inhibitor, PDB code: 7ty3:

Fluorine binding site 1 out of 1 in the Crystal Structure of SETD2 Bound to An Indole-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of SETD2 Bound to An Indole-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1805 b:46.7 occ:0.88 F A:KRF1805 0.0 46.7 0.9 C17 A:KRF1805 1.3 47.7 0.9 C18 A:KRF1805 2.3 48.6 0.9 C16 A:KRF1805 2.4 47.7 0.9 C15 A:KRF1805 3.2 46.5 0.9 C8 A:SAM1804 3.5 51.0 1.0 CB A:HIS1629 3.6 50.9 1.0 C19 A:KRF1805 3.6 48.9 0.9 CD1 A:LEU1689 3.7 52.2 1.0 N7 A:SAM1804 3.7 51.6 1.0 C21 A:KRF1805 3.7 48.7 0.9 C3' A:SAM1804 3.9 54.1 1.0 CD2 A:TYR1666 4.0 50.2 1.0 C5' A:SAM1804 4.0 55.5 1.0 C20 A:KRF1805 4.1 48.9 0.9 CD2 A:LEU1689 4.1 52.6 1.0 CB A:LEU1689 4.2 52.9 1.0 CG A:LEU1689 4.2 52.9 1.0 N9 A:SAM1804 4.2 51.0 1.0 CG A:TYR1666 4.3 50.6 1.0 N A:HIS1629 4.4 52.1 1.0 CB A:TYR1666 4.4 52.1 1.0 C14 A:KRF1805 4.4 46.7 0.9 C5 A:SAM1804 4.4 53.9 1.0 C4' A:SAM1804 4.5 55.4 1.0 CA A:HIS1629 4.6 52.1 1.0 CE2 A:TYR1666 4.6 50.5 1.0 CG A:HIS1629 4.6 50.4 1.0 N4 A:KRF1805 4.7 48.3 0.9 O3' A:SAM1804 4.7 50.9 1.0 C4 A:SAM1804 4.8 53.3 1.0 C2' A:SAM1804 4.8 51.9 1.0 C1' A:SAM1804 4.9 52.5 1.0 O4' A:SAM1804 4.9 53.0 1.0

J.S.Alford, J.W.Lampe, D.Brach, R.Chesworth, K.Cosmopoulos, K.W.Duncan, S.T.Eckley, J.L.Kutok, A.Raimondi, T.V.Riera, B.Shook, C.Tang, J.Totman, N.A.Farrow. Conformational-Design-Driven Discovery of EZM0414: A Selective, Potent SETD2 Inhibitor For Clinical Studies. Acs Med.Chem.Lett. V. 13 1137 2022.
ISSN: ISSN 1948-5875
PubMed: 35859865
DOI: 10.1021/ACSMEDCHEMLETT.2C00167