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Fluorine in PDB 6pd8: Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor 39

Enzymatic activity of Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor 39

All present enzymatic activity of Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor 39:
2.3.1.48;

Protein crystallography data

The structure of Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor 39, PDB code: 6pd8 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) 43.14 / 2.74
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 46.067, 56.656, 123.041, 90.00, 90.00, 90.00
R / Rfree (%) 19.3 / 24.5

Other elements in 6pd8:

The structure of Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor 39 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 39 (pdb code 6pd8). 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 39, PDB code: 6pd8:

Fluorine binding site 1 out of 1 in 6pd8

Go back to Fluorine Binding Sites List in 6pd8
Fluorine binding site 1 out of 1 in the Crystal Structure of Myst Acetyltransferase Domain in Complex with Inhibitor 39


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 39 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F805

b:49.5
occ:1.00
 F09 A:O9D805 0.0 49.5 1.0
C08 A:O9D805 1.4 49.5 1.0
C10 A:O9D805 2.4 49.5 1.0
C06 A:O9D805 2.4 49.5 1.0
N14 A:O9D805 2.8 49.5 1.0
C07 A:O9D805 2.8 49.5 1.0
C12 A:O9D805 2.9 49.5 1.0
OG A:SER690 2.9 40.0 1.0
CB A:SER690 3.1 43.6 1.0
CA A:GLY659 3.3 41.1 1.0
C A:GLY659 3.6 39.4 1.0
C11 A:O9D805 3.7 51.3 1.0
C05 A:O9D805 3.7 49.5 1.0
O13 A:O9D805 3.9 49.5 1.0
C20 A:O9D805 4.0 49.5 1.0
N15 A:O9D805 4.0 49.5 1.0
O A:GLY659 4.0 35.5 1.0
CD1 A:ILE663 4.1 40.3 1.0
N A:ARG660 4.2 38.1 1.0
C04 A:O9D805 4.2 49.5 1.0
O18 A:O9D805 4.2 52.5 1.0
S16 A:O9D805 4.5 49.5 1.0
N A:GLY659 4.5 36.0 1.0
CA A:SER690 4.6 45.3 1.0
C19 A:O9D805 4.7 53.3 1.0
O A:LEU686 4.8 49.5 1.0
CG1 A:ILE649 4.9 36.7 1.0
CG1 A:ILE663 4.9 36.8 1.0
C21 A:O9D805 4.9 49.5 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 00:13:13 2024

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