Fluorine in PDB 6ct2: Myst Histone Acetyltransferase KAT6A/B in Complex with Wm-1119

All present enzymatic activity of Myst Histone Acetyltransferase KAT6A/B in Complex with Wm-1119:
2.3.1.48;

The structure of Myst Histone Acetyltransferase KAT6A/B in Complex with Wm-1119, PDB code: 6ct2 was solved by B.Ren, T.S.Peat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.91 / 2.13
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.892, 56.080, 120.919, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 23.6

The structure of Myst Histone Acetyltransferase KAT6A/B in Complex with Wm-1119 also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Zinc	(Zn)	1 atom

The binding sites of Fluorine atom in the Myst Histone Acetyltransferase KAT6A/B in Complex with Wm-1119 (pdb code 6ct2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Myst Histone Acetyltransferase KAT6A/B in Complex with Wm-1119, PDB code: 6ct2:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Myst Histone Acetyltransferase KAT6A/B in Complex with Wm-1119


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Myst Histone Acetyltransferase KAT6A/B in Complex with Wm-1119 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:22.7 occ:1.00 F01 A:FCV801 0.0 22.7 1.0 C02 A:FCV801 1.4 24.6 1.0 C03 A:FCV801 2.4 23.2 1.0 C07 A:FCV801 2.4 23.8 1.0 CG2 A:ILE647 3.5 16.3 1.0 C04 A:FCV801 3.6 25.0 1.0 C06 A:FCV801 3.7 23.6 1.0 CA A:GLY687 3.7 20.2 1.0 CD1 A:ILE663 3.7 17.7 1.0 CD1 A:ILE647 3.8 21.3 1.0 CB A:SER690 3.8 18.3 1.0 CG1 A:ILE647 4.0 17.9 1.0 OG A:SER690 4.1 19.2 1.0 C05 A:FCV801 4.1 25.3 1.0 CG1 A:ILE663 4.2 16.9 1.0 CB A:ILE647 4.4 15.3 1.0 CE2 A:TYR691 4.5 26.4 1.0 O A:GLY687 4.5 22.5 1.0 N A:GLY687 4.5 21.6 1.0 CD2 A:TYR691 4.6 28.0 1.0 C A:GLY687 4.6 21.0 1.0 F27 A:FCV801 4.7 22.3 1.0 O A:LEU686 4.8 24.7 1.0 C08 A:FCV801 4.8 18.3 1.0 O A:GLY659 4.9 19.2 1.0 C14 A:FCV801 4.9 24.2 1.0 C A:LEU686 5.0 23.8 1.0

Fluorine binding site 2 out of 2 in the Myst Histone Acetyltransferase KAT6A/B in Complex with Wm-1119


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Myst Histone Acetyltransferase KAT6A/B in Complex with Wm-1119 within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:22.3 occ:1.00 F27 A:FCV801 0.0 22.3 1.0 C26 A:FCV801 1.4 23.1 1.0 C25 A:FCV801 2.4 21.3 1.0 C21 A:FCV801 2.4 24.2 1.0 N A:ARG660 2.9 18.9 1.0 N16 A:FCV801 3.0 23.6 1.0 S18 A:FCV801 3.0 25.9 1.0 O19 A:FCV801 3.1 23.6 1.0 CB A:SER690 3.1 18.3 1.0 C A:GLY659 3.2 21.5 1.0 OG A:SER690 3.2 19.2 1.0 N17 A:FCV801 3.4 22.7 1.0 CA A:ARG660 3.5 22.2 1.0 C03 A:FCV801 3.5 23.2 1.0 CA A:GLY659 3.6 18.9 1.0 C24 A:FCV801 3.6 19.3 1.0 C22 A:FCV801 3.7 25.1 1.0 O A:GLY659 3.7 19.2 1.0 C14 A:FCV801 3.8 24.2 1.0 CB A:ARG660 3.9 23.0 1.0 CD1 A:ILE663 3.9 17.7 1.0 CA A:SER690 4.1 18.6 1.0 C23 A:FCV801 4.1 23.1 1.0 C04 A:FCV801 4.2 25.0 1.0 N A:GLY659 4.4 19.5 1.0 O20 A:FCV801 4.4 28.9 1.0 O A:SER690 4.6 23.1 1.0 C02 A:FCV801 4.6 24.6 1.0 C A:SER690 4.6 19.1 1.0 O15 A:FCV801 4.6 24.4 1.0 F01 A:FCV801 4.7 22.7 1.0 C A:ARG660 4.9 22.2 1.0 CG1 A:ILE663 4.9 16.9 1.0

J.B.Baell, D.J.Leaver, S.J.Hermans, G.L.Kelly, M.S.Brennan, N.L.Downer, N.Nguyen, J.Wichmann, H.M.Mcrae, Y.Yang, B.Cleary, H.R.Lagiakos, S.Mieruszynski, G.Pacini, H.K.Vanyai, M.I.Bergamasco, R.E.May, B.K.Davey, K.J.Morgan, A.J.Sealey, B.Wang, N.Zamudio, S.Wilcox, A.L.Garnham, B.N.Sheikh, B.J.Aubrey, K.Doggett, M.C.Chung, M.De Silva, J.Bentley, P.Pilling, M.Hattarki, O.Dolezal, M.L.Dennis, H.Falk, B.Ren, S.A.Charman, K.L.White, J.Rautela, A.Newbold, E.D.Hawkins, R.W.Johnstone, N.D.Huntington, T.S.Peat, J.K.Heath, A.Strasser, M.W.Parker, G.K.Smyth, I.P.Street, B.J.Monahan, A.K.Voss, T.Thomas. Inhibitors of Histone Acetyltransferases KAT6A/B Induce Senescence and Arrest Tumour Growth. Nature V. 560 253 2018.
ISSN: ESSN 1476-4687
PubMed: 30069049
DOI: 10.1038/S41586-018-0387-5