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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 6ct2:

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

Fluorine Binding Sites:

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 6ct2

Go back to Fluorine Binding Sites List in 6ct2
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 6ct2

Go back to Fluorine Binding Sites List in 6ct2
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

Reference:

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
Page generated: Sun Dec 13 12:46:53 2020

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