Fluorine in PDB 6p6g: Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors

All present enzymatic activity of Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors:
2.1.1.43;

The structure of Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors, PDB code: 6p6g was solved by P.A.Elkins, L.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.61 / 1.59
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.433, 66.636, 107.340, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 20

The structure of Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Zinc	(Zn)	3 atoms

The binding sites of Fluorine atom in the Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors (pdb code 6p6g). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors, PDB code: 6p6g:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F510 b:33.5 occ:1.00 F01 A:LUP510 0.0 33.5 1.0 C02 A:LUP510 1.3 32.9 1.0 F03 A:LUP510 2.1 31.3 1.0 F04 A:LUP510 2.1 38.5 1.0 C05 A:LUP510 2.3 30.2 1.0 C06 A:LUP510 2.8 30.8 1.0 CB A:GLU294 3.3 24.7 1.0 CG A:GLU294 3.4 30.3 1.0 CA A:GLU294 3.5 20.1 1.0 SG A:CYS333 3.7 17.9 1.0 CD A:GLU294 4.1 34.5 1.0 C07 A:LUP510 4.1 31.7 1.0 N A:GLU294 4.2 19.4 1.0 O A:HOH829 4.2 37.0 1.0 O A:HOH756 4.3 33.6 1.0 OE2 A:GLU294 4.4 36.0 1.0 O A:HOH808 4.5 26.6 1.0 CD A:LYS297 4.6 24.7 1.0 OE1 A:GLU294 4.7 33.0 1.0 CD2 A:LEU290 4.7 18.1 1.0 C A:GLU294 4.8 20.4 1.0 O A:LEU290 4.9 20.4 1.0 C A:ILE293 4.9 18.9 1.0

Fluorine binding site 2 out of 3 in the Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F510 b:31.3 occ:1.00 F03 A:LUP510 0.0 31.3 1.0 C02 A:LUP510 1.3 32.9 1.0 F01 A:LUP510 2.1 33.5 1.0 F04 A:LUP510 2.1 38.5 1.0 C05 A:LUP510 2.3 30.2 1.0 C06 A:LUP510 3.0 30.8 1.0 CD A:GLU294 3.2 34.5 1.0 CB A:GLU294 3.3 24.7 1.0 CG A:GLU294 3.4 30.3 1.0 OE1 A:GLU294 3.5 33.0 1.0 OE2 A:GLU294 3.6 36.0 1.0 O A:HOH830 3.6 33.8 1.0 O A:HOH732 3.7 39.6 1.0 O A:HOH852 4.0 39.6 1.0 CA A:GLU294 4.3 20.1 1.0 C07 A:LUP510 4.4 31.7 1.0 O A:LEU290 4.5 20.4 1.0 CD2 A:LEU290 4.7 18.1 1.0 CD A:LYS329 4.8 15.9 1.0 N A:GLU294 4.9 19.4 1.0

Fluorine binding site 3 out of 3 in the Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F510 b:38.5 occ:1.00 F04 A:LUP510 0.0 38.5 1.0 C02 A:LUP510 1.3 32.9 1.0 F03 A:LUP510 2.1 31.3 1.0 F01 A:LUP510 2.1 33.5 1.0 C05 A:LUP510 2.3 30.2 1.0 CD2 A:LEU290 3.3 18.1 1.0 CB A:LYS329 3.5 15.2 1.0 C06 A:LUP510 3.6 30.8 1.0 SG A:CYS333 3.9 17.9 1.0 CG A:LYS329 4.0 16.1 1.0 CD A:LYS329 4.0 15.9 1.0 CG A:LEU290 4.3 17.9 1.0 CD1 A:LEU290 4.4 18.8 1.0 O A:LYS329 4.5 16.4 1.0 CA A:LYS329 4.5 13.1 1.0 CB A:GLU294 4.5 24.7 1.0 CB A:LEU290 4.6 21.3 1.0 O A:HOH830 4.6 33.8 1.0 C A:LYS329 4.6 14.2 1.0 C07 A:LUP510 4.8 31.7 1.0 O A:HOH808 4.8 26.6 1.0 O A:LEU290 4.9 20.4 1.0 O A:HOH637 4.9 20.5 1.0

D.-S.Su, J.Qu, M.Schultz, C.W.Blackledge, H.Yu, J.Zeng, J.Burgess, A.Reif, M.Stern, R.Nagarajan, M.Baker Pappalardi, K.Wong, A.P.Graves, W.Bonnette, L.Wang, P.A.Elkins, B.Knapp-Reed, J.Carson, C.Mchugh, H.Mohammad, R.Kruger, J.Luengo, D.A.Heerding, C.L.Creasy. Discovery of Isoxazone Amides As Potent and Selective SMYD3 Inhibitors Acs Med.Chem.Lett. 2019.
ISSN: ISSN 1948-5875