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Fluorine in PDB 6pda: Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor 74

Enzymatic activity of Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor 74

All present enzymatic activity of Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor 74:
2.3.1.48;

Protein crystallography data

The structure of Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor 74, PDB code: 6pda was solved by S.J.Hermans, M.W.Parker, T.Thomas, J.B.Baell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.99 / 2.45
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 45.925, 56.214, 122.279, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 22.6

Other elements in 6pda:

The structure of Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor 74 also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor 74 (pdb code 6pda). 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 Myst Acetyltransferase Domain in Complex with Inhibitor 74, PDB code: 6pda:

Fluorine binding site 1 out of 1 in 6pda

Go back to Fluorine Binding Sites List in 6pda
Fluorine binding site 1 out of 1 in the Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor 74


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 Myst Acetyltransferase Domain in Complex with Inhibitor 74 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F806

b:28.2
occ:1.00
 F04 A:O9J806 0.0 28.2 1.0
C03 A:O9J806 1.3 25.5 1.0
C02 A:O9J806 2.4 25.8 1.0
C05 A:O9J806 2.4 24.6 1.0
C01 A:O9J806 2.8 25.6 1.0
N17 A:O9J806 2.8 29.6 1.0
C15 A:O9J806 2.9 30.1 1.0
OG A:SER690 3.1 29.7 1.0
CB A:SER690 3.1 30.2 1.0
CA A:GLY659 3.1 24.1 1.0
C A:GLY659 3.3 28.6 1.0
C06 A:O9J806 3.6 25.2 1.0
C08 A:O9J806 3.6 22.6 1.0
O A:GLY659 3.7 27.3 1.0
C23 A:O9J806 3.7 28.3 1.0
N A:ARG660 3.8 28.4 1.0
O16 A:O9J806 3.9 29.4 1.0
N18 A:O9J806 4.0 33.1 1.0
CD1 A:ILE663 4.0 24.6 1.0
C07 A:O9J806 4.1 23.9 1.0
O21 A:O9J806 4.1 31.4 1.0
N A:GLY659 4.3 25.4 1.0
S19 A:O9J806 4.5 35.3 1.0
CG1 A:ILE663 4.5 24.6 1.0
CA A:SER690 4.6 31.4 1.0
C22 A:O9J806 4.6 33.5 1.0
C24 A:O9J806 4.6 31.0 1.0
CA A:ARG660 4.8 26.9 1.0
CG1 A:ILE649 4.8 23.5 1.0

Reference:

D.L.Priebbenow, D.J.Leaver, N.Nguyen, B.Cleary, H.R.Lagiakos, J.Sanchez, L.Xue, F.Huang, Y.Sun, P.Mujumdar, R.Mudududdla, S.Varghese, S.Teguh, S.A.Charman, K.L.White, D.M.Shackleford, K.Katneni, M.Cuellar, J.M.Strasser, J.L.Dahlin, M.A.Walters, I.P.Street, B.J.Monahan, K.E.Jarman, H.Jousset Sabroux, H.Falk, M.C.Chung, S.J.Hermans, N.L.Downer, M.W.Parker, A.K.Voss, T.Thomas, J.B.Baell. Discovery of Acylsulfonohydrazide-Derived Inhibitors of the Lysine Acetyltransferase, KAT6A, As Potent Senescence-Inducing Anti-Cancer Agents. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32118427
DOI: 10.1021/ACS.JMEDCHEM.9B02071
Page generated: Fri Aug 2 00:13:30 2024

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